1-(7-bromo-3H-benzimidazol-4-yl)-2-methylbutan-1-one

C12H13BrN2O — CID 176942224

IUPAC1-(7-bromo-3H-benzimidazol-4-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1ccc(Br)c2nc[nH]c12
InChIInChI=1S/C12H13BrN2O/c1-3-7(2)12(16)8-4-5-9(13)11-10(8)14-6-15-11/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeySMXKBJDRAGBECB-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.55
Rot. Bonds3

About 1-(7-bromo-3H-benzimidazol-4-yl)-2-methylbutan-1-one

1-(7-bromo-3H-benzimidazol-4-yl)-2-methylbutan-1-one (PubChem CID 176942224) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 1-(7-bromo-3H-benzimidazol-4-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(7-bromo-3H-benzimidazol-4-yl)-2-methylbutan-1-one
PubChem CID176942224
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name1-(7-bromo-3H-benzimidazol-4-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1ccc(Br)c2nc[nH]c12
InChIInChI=1S/C12H13BrN2O/c1-3-7(2)12(16)8-4-5-9(13)11-10(8)14-6-15-11/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeySMXKBJDRAGBECB-UHFFFAOYSA-N
XLogP3.55
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 7-bromo-3H-benzimidazole-4-carboxylate
CID 131300267
1-(2,5-dibromo-4-methylphenyl)-2-methylbutan-1-one
CID 81468688
1-(4-bromo-3-methoxyphenyl)-2-methylbutan-1-one
CID 146010926
1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-one
CID 115788058
7-(hydroxymethyl)-3H-benzimidazole-4-carbonyl chloride
CID 130780335
(2S)-1-(2,4-dihydroxyphenyl)-2-methylbutan-1-one
CID 14716302
1-(2,4-difluorophenyl)-2-methylbutan-1-one
CID 43160006
2-methyl-1-(2-methyl-1H-indol-7-yl)butan-1-one
CID 126675965
1-(2-chloro-4-hydroxyphenyl)-2-methylbutan-1-one
CID 139652422
1-(2-amino-4-fluorophenyl)-2-methylbutan-1-one
CID 66999008
1-(2,5-dimethylthiophen-3-yl)-2-methylbutan-1-one
CID 43161414
1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one
CID 142587135

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-3H-benzimidazol-4-yl)-2-methylbutan-1-one?
The IUPAC name of 1-(7-bromo-3H-benzimidazol-4-yl)-2-methylbutan-1-one (CID 176942224) is 1-(7-bromo-3H-benzimidazol-4-yl)-2-methylbutan-1-one.
What is the SMILES notation for 1-(7-bromo-3H-benzimidazol-4-yl)-2-methylbutan-1-one?
The canonical SMILES for 1-(7-bromo-3H-benzimidazol-4-yl)-2-methylbutan-1-one is CCC(C)C(=O)c1ccc(Br)c2nc[nH]c12.
What is the InChIKey of 1-(7-bromo-3H-benzimidazol-4-yl)-2-methylbutan-1-one?
The InChIKey is SMXKBJDRAGBECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-3-7(2)12(16)8-4-5-9(13)11-10(8)14-6-15-11/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of 1-(7-bromo-3H-benzimidazol-4-yl)-2-methylbutan-1-one?
1-(7-bromo-3H-benzimidazol-4-yl)-2-methylbutan-1-one has a molecular weight of 281.15 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-3H-benzimidazol-4-yl)-2-methylbutan-1-one is sourced from PubChem (CID 176942224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).