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76320-88-2 molecular structure
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2-methyl-4-nitro-1H-1,3-benzodiazole

ChemBase ID: 294432
Molecular Formular: C8H7N3O2
Molecular Mass: 177.16008
Monoisotopic Mass: 177.05382648
SMILES and InChIs

SMILES:
O=[N+](c1c2c([nH]c(C)n2)ccc1)[O-]
Canonical SMILES:
[O-][N+](=O)c1cccc2c1nc([nH]2)C
InChI:
InChI=1S/C8H7N3O2/c1-5-9-6-3-2-4-7(11(12)13)8(6)10-5/h2-4H,1H3,(H,9,10)
InChIKey:
NPNUZBBMRYRAPF-UHFFFAOYSA-N

Cite this record

CBID:294432 http://www.chembase.cn/molecule-294432.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-4-nitro-1H-1,3-benzodiazole
IUPAC Traditional name
2-methyl-4-nitro-1H-1,3-benzodiazole
Synonyms
2-Methyl-4-nitro-1H-benzo[d]imidazole
CAS Number
76320-88-2
PubChem SID
180679963
PubChem CID
1512661

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD90966 Please log in.
Data Source Data ID
PubChem 1512661 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.789722  H Acceptors
H Donor LogD (pH = 5.5) 1.3206992 
LogD (pH = 7.4) 1.3209798  Log P 1.3225529 
Molar Refractivity 45.7297 cm3 Polarizability 18.28116 Å3
Polar Surface Area 71.82 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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