1-Methyl-2-nitro-1H-benzimidazole
Basic information
- CAS
5709-68-2- Standard SMILES
Cn1c([N+](=O)[O-])nc2ccccc21- InChIKey
YGVJTZIZVPQREL-UHFFFAOYSA-N- Molecular formula
- C8H7N3O2
- Average molar mass
- 177.16 g/mol
- Monoisotopic mass
- 177.05382648
Names & identifiers
- Preferred name
- 1-Methyl-2-nitro-1H-benzimidazole
- IUPAC
- 1-methyl-2-nitrobenzimidazole
- English name
- 1-N-Methyl-2-nitrobenzimidazole
- Molecular formula
- C8H7N3O2
- Molecular weight
- 177.162
Names & synonyms
5709-68-2Benzimidazole, 1-methyl-2-nitro-1-methyl-2-nitro-1H-benzimidazoleDTXSID70205707RefChem:1055759DTXCID601281981-Methyl-2-nitrobenzimidazole1-N-Methyl-2-nitrobenzimidazoleR89RWB68RB1H-benzimidazole, 1-methyl-2-nitro-CCRIS 3258BRN 0958504
Show more names
1H-Benzimidazole,1-methyl-2-nitro-(9CI)
UNII-R89RWB68RBCHEMBL354305SCHEMBL28382068AKOS0062798331-Methyl-2-nitro-1H-1,3-benzimidazoleDB-259780InChI=1/C8H7N3O2/c1-10-7-5-3-2-4-6(7)9-8(10)11(12)13/h2-5H,1H
Database identifiers
- CAS
5709-68-2- PubChem CID
- 145807
- DTXSID
DTXSID70205707- ChEMBL
CHEMBL354305- UNII
- R89RWB68RB
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 216
Physicochemical properties
- Boiling point
- 309.07 °C · 309.07°C (rough estimate)
- Density
- 1.3393 · 1.3393 (rough estimate)
- refractive index
- 1.65 · 1.6500 (estimate)
- FDA UNII
- 89 RWB68RB · R89RWB68RB
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Related reactions
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Compound notes
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