4-(3H-benzimidazol-5-yl)butan-2-one

C11H12N2O — CID 82405049

IUPAC4-(3H-benzimidazol-5-yl)butan-2-one
SMILESCC(=O)CCc1ccc2nc[nH]c2c1
InChIInChI=1S/C11H12N2O/c1-8(14)2-3-9-4-5-10-11(6-9)13-7-12-10/h4-7H,2-3H2,1H3,(H,12,13)
InChIKeyQKHMCODXPWSRAB-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.08
Rot. Bonds3

About 4-(3H-benzimidazol-5-yl)butan-2-one

4-(3H-benzimidazol-5-yl)butan-2-one (PubChem CID 82405049) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-(3H-benzimidazol-5-yl)butan-2-one.

Molecular Properties

Compound Name4-(3H-benzimidazol-5-yl)butan-2-one
PubChem CID82405049
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name4-(3H-benzimidazol-5-yl)butan-2-one
SMILESCC(=O)CCc1ccc2nc[nH]c2c1
InChIInChI=1S/C11H12N2O/c1-8(14)2-3-9-4-5-10-11(6-9)13-7-12-10/h4-7H,2-3H2,1H3,(H,12,13)
InChIKeyQKHMCODXPWSRAB-UHFFFAOYSA-N
XLogP2.08
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3H-benzimidazol-5-yl)propanoic acid;hydrochloride
CID 132889297
N-[2-(3H-benzimidazol-5-yl)ethyl]butanamide
CID 110791317
2-(3H-benzimidazol-5-yl)acetic acid;hydrochloride
CID 3046610
4-(3H-benzimidazol-5-yl)-N',N'-dimethylbutanehydrazide
CID 116847733
6-(2-fluoroethyl)-1H-benzimidazole
CID 139795437
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid
CID 115218303
4-[2-(3H-benzimidazol-5-yl)ethylamino]-4-oxobutanoic acid
CID 115163730
6-(3-methylbutyl)-1H-benzimidazole
CID 58439474
6-pentyl-1H-benzimidazole
CID 58767911
N'-[2-(3H-benzimidazol-5-yl)ethyl]-N'-methyloxamide
CID 115192241
4-amino-N-[2-(3H-benzimidazol-5-yl)ethyl]-N-methylbutanamide
CID 115155498
N-[2-(3H-benzimidazol-5-yl)ethyl]-3,3-dimethylbutanamide
CID 110791381

Frequently Asked Questions

What is the IUPAC name of 4-(3H-benzimidazol-5-yl)butan-2-one?
The IUPAC name of 4-(3H-benzimidazol-5-yl)butan-2-one (CID 82405049) is 4-(3H-benzimidazol-5-yl)butan-2-one.
What is the SMILES notation for 4-(3H-benzimidazol-5-yl)butan-2-one?
The canonical SMILES for 4-(3H-benzimidazol-5-yl)butan-2-one is CC(=O)CCc1ccc2nc[nH]c2c1.
What is the InChIKey of 4-(3H-benzimidazol-5-yl)butan-2-one?
The InChIKey is QKHMCODXPWSRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-8(14)2-3-9-4-5-10-11(6-9)13-7-12-10/h4-7H,2-3H2,1H3,(H,12,13).
What are the key properties of 4-(3H-benzimidazol-5-yl)butan-2-one?
4-(3H-benzimidazol-5-yl)butan-2-one has a molecular weight of 188.23 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-benzimidazol-5-yl)butan-2-one is sourced from PubChem (CID 82405049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).