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351990-51-7 molecular structure
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5-nitro-1H-imidazole-2-carboxylic acid

ChemBase ID: 292997
Molecular Formular: C4H3N3O4
Molecular Mass: 157.08432
Monoisotopic Mass: 157.01235559
SMILES and InChIs

SMILES:
OC(=O)c1ncc([nH]1)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cnc([nH]1)C(=O)O
InChI:
InChI=1S/C4H3N3O4/c8-4(9)3-5-1-2(6-3)7(10)11/h1H,(H,5,6)(H,8,9)
InChIKey:
LNPSXTPPQBEISL-UHFFFAOYSA-N

Cite this record

CBID:292997 http://www.chembase.cn/molecule-292997.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitro-1H-imidazole-2-carboxylic acid
IUPAC Traditional name
4-nitro-3H-imidazole-2-carboxylic acid
Synonyms
5-Nitro-1H-imidazole-2-carboxylic acid
CAS Number
351990-51-7
PubChem SID
180678528
PubChem CID
4424209

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241882 Please log in.
Data Source Data ID
PubChem 4424209 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8693926  H Acceptors
H Donor LogD (pH = 5.5) -1.3382989 
LogD (pH = 7.4) -1.5660837  Log P -0.080821216 
Molar Refractivity 31.32 cm3 Polarizability 11.75583 Å3
Polar Surface Area 109.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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