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ethyl 5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
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ChemBase ID:
12246
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Molecular Formular:
C7H7N3O6
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Molecular Mass:
229.14698
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Monoisotopic Mass:
229.03348496
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SMILES and InChIs
SMILES:
c1(=O)[nH]c(c(c(=O)[nH]1)[N+](=O)[O-])C(=O)OCC
Canonical SMILES:
CCOC(=O)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
InChI:
InChI=1S/C7H7N3O6/c1-2-16-6(12)3-4(10(14)15)5(11)9-7(13)8-3/h2H2,1H3,(H2,8,9,11,13)
InChIKey:
DAZDARINDDLSLS-UHFFFAOYSA-N
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Cite this record
CBID:12246 http://www.chembase.cn/molecule-12246.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl 5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
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IUPAC Traditional name
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ethyl 5-nitro-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylate
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Synonyms
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Ethyl 5-nitro-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidine-4-carboxylate
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Ethyl 2,6-dioxo-5-nitro-1,2,3,6-tetrahydropyrimidine-4-carboxylate
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Ethyl 5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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6.040213
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-0.829928
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LogD (pH = 7.4)
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-2.001747
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Log P
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-0.7213409
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Molar Refractivity
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48.0818 cm3
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Polarizability
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18.188845 Å3
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Polar Surface Area
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127.64 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent