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856579-28-7 molecular structure
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methyl 5-nitro-2-oxo-1,2-dihydropyridine-3-carboxylate

ChemBase ID: 254561
Molecular Formular: C7H6N2O5
Molecular Mass: 198.13294
Monoisotopic Mass: 198.0276713
SMILES and InChIs

SMILES:
c1(cc([N+](=O)[O-])c[nH]c1=O)C(=O)OC
Canonical SMILES:
COC(=O)c1cc(c[nH]c1=O)[N+](=O)[O-]
InChI:
InChI=1S/C7H6N2O5/c1-14-7(11)5-2-4(9(12)13)3-8-6(5)10/h2-3H,1H3,(H,8,10)
InChIKey:
DLMMETCUQGSGOK-UHFFFAOYSA-N

Cite this record

CBID:254561 http://www.chembase.cn/molecule-254561.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-nitro-2-oxo-1,2-dihydropyridine-3-carboxylate
IUPAC Traditional name
methyl 5-nitro-2-oxo-1H-pyridine-3-carboxylate
Synonyms
methyl 5-nitro-2-oxo-1,2-dihydropyridine-3-carboxylate
CAS Number
856579-28-7
MDL Number
MFCD07783889
PubChem SID
164310471
PubChem CID
7204882

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-29837 external link Add to cart Please log in.
Data Source Data ID
PubChem 7204882 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.079945  H Acceptors
H Donor LogD (pH = 5.5) -0.40887928 
LogD (pH = 7.4) -0.48005164  Log P -0.4078686 
Molar Refractivity 45.1073 cm3 Polarizability 16.55766 Å3
Polar Surface Area 101.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
254 - 256°C expand Show data source
Hydrophobicity(logP)
-0.315 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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