2-bromo-1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone

C12H13BrN2O — CID 87941694

IUPAC2-bromo-1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone
SMILESCCn1c(C)nc2cc(C(=O)CBr)ccc21
InChIInChI=1S/C12H13BrN2O/c1-3-15-8(2)14-10-6-9(12(16)7-13)4-5-11(10)15/h4-6H,3,7H2,1-2H3
InChIKeyISAXNTRMXLGQIB-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.94
Rot. Bonds3

About 2-bromo-1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone

2-bromo-1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone (PubChem CID 87941694) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-bromo-1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone
PubChem CID87941694
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name2-bromo-1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone
SMILESCCn1c(C)nc2cc(C(=O)CBr)ccc21
InChIInChI=1S/C12H13BrN2O/c1-3-15-8(2)14-10-6-9(12(16)7-13)4-5-11(10)15/h4-6H,3,7H2,1-2H3
InChIKeyISAXNTRMXLGQIB-UHFFFAOYSA-N
XLogP2.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(1-ethyl-2-methylbenzimidazol-5-yl)-2-oxoacetic acid
CID 82495640
cyclopropyl-(1-ethyl-2-methylbenzimidazol-5-yl)methanone
CID 82494804
1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylic acid
CID 4962182
N'-(3,4-diethoxybenzoyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
CID 26536321
N-[(2-bromophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 5235917
1-ethyl-2-methyl-N'-(4-nitrobenzoyl)benzimidazole-5-carbohydrazide
CID 26536246
N'-(2,6-difluorobenzoyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
CID 36704035
1-ethyl-2-methyl-N'-[(2S)-oxolane-2-carbonyl]benzimidazole-5-carbohydrazide
CID 27165621
1-ethyl-2-methyl-N'-[(2R)-oxolane-2-carbonyl]benzimidazole-5-carbohydrazide
CID 27165622
N-[4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]phenyl]benzamide
CID 46633272
2-(1-ethyl-2-methylbenzimidazol-5-yl)-2-methylpropanoic acid
CID 82498102
N'-(2-bromo-5-methoxybenzoyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
CID 17488948

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone?
The IUPAC name of 2-bromo-1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone (CID 87941694) is 2-bromo-1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone?
The canonical SMILES for 2-bromo-1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone is CCn1c(C)nc2cc(C(=O)CBr)ccc21.
What is the InChIKey of 2-bromo-1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone?
The InChIKey is ISAXNTRMXLGQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-3-15-8(2)14-10-6-9(12(16)7-13)4-5-11(10)15/h4-6H,3,7H2,1-2H3.
What are the key properties of 2-bromo-1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone?
2-bromo-1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone has a molecular weight of 281.15 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone is sourced from PubChem (CID 87941694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).