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5381-78-2 molecular structure
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1-methyl-5-nitro-1H-1,3-benzodiazole

ChemBase ID: 44540
Molecular Formular: C8H7N3O2
Molecular Mass: 177.16008
Monoisotopic Mass: 177.05382648
SMILES and InChIs

SMILES:
c1c(ccc2c1ncn2C)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc2c(c1)ncn2C
InChI:
InChI=1S/C8H7N3O2/c1-10-5-9-7-4-6(11(12)13)2-3-8(7)10/h2-5H,1H3
InChIKey:
AMIYGFTVNIDCPN-UHFFFAOYSA-N

Cite this record

CBID:44540 http://www.chembase.cn/molecule-44540.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-5-nitro-1H-1,3-benzodiazole
IUPAC Traditional name
1-methyl-5-nitro-1,3-benzodiazole
Synonyms
1-Methyl-5-nitro-1H-1,3-benzimidazole
CAS Number
5381-78-2
MDL Number
MFCD00628958
PubChem SID
162049303
PubChem CID
96173

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 96173 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4081562  LogD (pH = 7.4) 1.4229712 
Log P 1.4231642  Molar Refractivity 47.1899 cm3
Polarizability 18.272007 Å3 Polar Surface Area 63.64 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
210 - 212 °C expand Show data source
210-212°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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