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13138-73-3 molecular structure
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methyl 5-nitro-1H-pyrrole-2-carboxylate

ChemBase ID: 88625
Molecular Formular: C6H6N2O4
Molecular Mass: 170.12284
Monoisotopic Mass: 170.03275668
SMILES and InChIs

SMILES:
[nH]1c(ccc1[N+](=O)[O-])C(=O)OC
Canonical SMILES:
[O-][N+](=O)c1ccc([nH]1)C(=O)OC
InChI:
InChI=1S/C6H6N2O4/c1-12-6(9)4-2-3-5(7-4)8(10)11/h2-3,7H,1H3
InChIKey:
ROJHSLVRAQKAKW-UHFFFAOYSA-N

Cite this record

CBID:88625 http://www.chembase.cn/molecule-88625.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-nitro-1H-pyrrole-2-carboxylate
IUPAC Traditional name
methyl 5-nitro-1H-pyrrole-2-carboxylate
Synonyms
2-(Methoxycarbonyl)-5-nitro-1H-pyrrole
Methyl 5-nitro-1H-pyrrole-2-carboxylate
CAS Number
13138-73-3
PubChem SID
162075547
PubChem CID
23278377

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 23278377 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.198597  H Acceptors
H Donor LogD (pH = 5.5) 0.6237798 
LogD (pH = 7.4) 0.11315429  Log P 1.0058832 
Molar Refractivity 39.2976 cm3 Polarizability 14.531221 Å3
Polar Surface Area 87.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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