2-Isobutyl-6-nitro-1H-benzoimidazole
Basic information
- CAS
329929-34-2- Standard SMILES
CC(C)Cc1nc2ccc([N+](=O)[O-])cc2[nH]1- InChIKey
KCNWIUZSHHYIES-UHFFFAOYSA-N- Molecular formula
- C11H13N3O2
- Average molar mass
- 219.24 g/mol
- Monoisotopic mass
- 219.10077667
Names & identifiers
- Preferred name
- 2-Isobutyl-6-nitro-1H-benzoimidazole
- IUPAC
- 2-(2-methylpropyl)-6-nitro-1H-benzimidazole
- English name
- 1H-Benzimidazole, 2-(2-methylpropyl)-6-nitro-
- Molecular formula
- C11H13N3O2
- Molecular weight
- 219.24
Names & synonyms
Oprea1_607119AKOS0032456382-(2-methylpropyl)-6-nitrobenzimidazoleST0075282-ISOBUTYL-6-NITRO-1H-BENZOIMIDAZOLE1H-Benzimidazole, 2-(2-methylpropyl)-6-nitro-
Database identifiers
- CAS
329929-34-2- PubChem CID
- 683200
- EC Number
- 159-540-1
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 74.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 264
Physicochemical properties
- Melting point
- 230 · 230-231 °C
- Boiling point
- 437.4 · 437.4±18.0 °C(Predicted)
- Density
- 1.266 · 1.266±0.06 g/cm3(Predicted)
- pka
- 9.27 · 9.27±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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