1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one

C12H14N2O — CID 39104462

IUPAC1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one
SMILESCCCC(=O)c1ccc2nc(C)[nH]c2c1
InChIInChI=1S/C12H14N2O/c1-3-4-12(15)9-5-6-10-11(7-9)14-8(2)13-10/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyFGFHOAUHFARSBH-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.85
Rot. Bonds3

About 1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one

1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one (PubChem CID 39104462) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one
PubChem CID39104462
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one
SMILESCCCC(=O)c1ccc2nc(C)[nH]c2c1
InChIInChI=1S/C12H14N2O/c1-3-4-12(15)9-5-6-10-11(7-9)14-8(2)13-10/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyFGFHOAUHFARSBH-UHFFFAOYSA-N
XLogP2.85
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
CID 82052609
4-amino-1-(2-methyl-3H-benzimidazol-5-yl)pentan-1-one
CID 116916248
1-(2-methyl-3H-benzimidazol-5-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052621
3-amino-3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one
CID 116915767
2-methyl-N-propyl-3H-benzimidazole-5-carboxamide
CID 594617
2,2-dibromo-1-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 116827124
2-(4,5-dihydro-1H-imidazol-2-yl)-1-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 116826199
2-amino-2-methyl-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one
CID 116915401
N,2-dimethyl-3H-benzimidazole-5-carbohydrazide
CID 116845661
N-(2-hydroxyethyl)-2-methyl-3H-benzimidazole-5-carboxamide
CID 70877342
3-(1-benzylpiperidin-4-yl)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one
CID 10292083
1-(2-ethyl-3H-benzimidazol-5-yl)propan-1-one
CID 39104518

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one?
The IUPAC name of 1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one (CID 39104462) is 1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one.
What is the SMILES notation for 1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one?
The canonical SMILES for 1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one is CCCC(=O)c1ccc2nc(C)[nH]c2c1.
What is the InChIKey of 1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one?
The InChIKey is FGFHOAUHFARSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-3-4-12(15)9-5-6-10-11(7-9)14-8(2)13-10/h5-7H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one?
1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one has a molecular weight of 202.26 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one is sourced from PubChem (CID 39104462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).