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40507-59-3 molecular structure
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5-nitro-1H-imidazole-4-carboxylic acid

ChemBase ID: 36958
Molecular Formular: C4H3N3O4
Molecular Mass: 157.08432
Monoisotopic Mass: 157.01235559
SMILES and InChIs

SMILES:
[nH]1c(c(nc1)C(=O)O)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1[nH]cnc1C(=O)O
InChI:
InChI=1S/C4H3N3O4/c8-4(9)2-3(7(10)11)6-1-5-2/h1H,(H,5,6)(H,8,9)
InChIKey:
IQADWEQLYZUURU-UHFFFAOYSA-N

Cite this record

CBID:36958 http://www.chembase.cn/molecule-36958.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitro-1H-imidazole-4-carboxylic acid
IUPAC Traditional name
5-nitro-1H-imidazole-4-carboxylic acid
Synonyms
5-Nitro-1H-imidazole-4-carboxylic acid
CAS Number
40507-59-3
MDL Number
MFCD03013324
PubChem SID
161000265
PubChem CID
148379

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 148379 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3489869  H Acceptors
H Donor LogD (pH = 5.5) -2.0875313 
LogD (pH = 7.4) -2.6361816  Log P -0.07251578 
Molar Refractivity 31.4708 cm3 Polarizability 11.755321 Å3
Polar Surface Area 109.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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