Benzimidazol-1-yl-(2-methyl-3-nitrophenyl)methanone
Basic information
- CAS
314022-87-2- Standard SMILES
Cc1c(C(=O)n2cnc3ccccc32)cccc1[N+](=O)[O-]- InChIKey
VDYJQQDNEQYZRB-UHFFFAOYSA-N- Molecular formula
- C15H11N3O3
- Average molar mass
- 281.27 g/mol
- Monoisotopic mass
- 281.08004122
Names & identifiers
- Preferred name
- Benzimidazol-1-yl-(2-methyl-3-nitrophenyl)methanone
- IUPAC
- benzimidazol-1-yl-(2-methyl-3-nitrophenyl)methanone
Names & synonyms
benzimidazol-1-yl-(2-methyl-3-nitrophenyl)methanone314022-87-2(1H-Benzimidazol-1-yl)(2-methyl-3-nitrophenyl)methanoneCambridge id 5521881Oprea1_733470Oprea1_760969MLS0011946161H-benzimidazol-1-yl(2-methyl-3-nitrophenyl)methanoneCHEMBL1559118DTXSID601320035HMS2871J08STK093071
Show more names
AKOS001486053SMR000554892ST031093benzimidazolyl 2-methyl-3-nitrophenyl ketone1-(2-methyl-3-nitrobenzoyl)-1H-benzimidazole1-{3-nitro-2-methylbenzoyl}-1H-benzimidazoleAK-968/11367315SR-01000412532
Database identifiers
- CAS
314022-87-2- PubChem CID
- 728232
- DTXSID
DTXSID601320035- ChEMBL
CHEMBL1559118
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 423
Experimental & physicochemical properties
Solubility39.8 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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