4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one

C13H15ClN2O — CID 82333305

IUPAC4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one
SMILESCC(=O)CCn1c(CCl)nc2cc(C)ccc21
InChIInChI=1S/C13H15ClN2O/c1-9-3-4-12-11(7-9)15-13(8-14)16(12)6-5-10(2)17/h3-4,7H,5-6,8H2,1-2H3
InChIKeyGKOCJMXLHMEXJC-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.06
Rot. Bonds4

About 4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one

4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one (PubChem CID 82333305) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one
PubChem CID82333305
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one
SMILESCC(=O)CCn1c(CCl)nc2cc(C)ccc21
InChIInChI=1S/C13H15ClN2O/c1-9-3-4-12-11(7-9)15-13(8-14)16(12)6-5-10(2)17/h3-4,7H,5-6,8H2,1-2H3
InChIKeyGKOCJMXLHMEXJC-UHFFFAOYSA-N
XLogP3.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.06
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

4-[5-methyl-1-(3-oxobutyl)benzimidazol-2-yl]butanoic acid
CID 82332889
2-(chloromethyl)-5-methyl-1-propylbenzimidazole
CID 43660232
2-(chloromethyl)-5-methyl-1-pentylbenzimidazole
CID 43660022
2-(chloromethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 63960619
2-(chloromethyl)-1-(2-methoxyethyl)-5-methylbenzimidazole
CID 43660301
2-(chloromethyl)-1-(2,2-dimethylpropyl)-5-methylbenzimidazole
CID 61167651
4-[2-(1-aminoethyl)-5-methylbenzimidazol-1-yl]butan-2-one
CID 82333004
2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N,N-diethylethanamine
CID 43660321
2-(chloromethyl)-5-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 62640925
2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N-ethylacetamide
CID 43661207
4-[2-(aminomethyl)-5-chlorobenzimidazol-1-yl]butan-2-one
CID 82332544
2-(chloromethyl)-5-methyl-1-[2-(2-methylphenyl)ethyl]benzimidazole
CID 79757744

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one?
The IUPAC name of 4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one (CID 82333305) is 4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one.
What is the SMILES notation for 4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one?
The canonical SMILES for 4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one is CC(=O)CCn1c(CCl)nc2cc(C)ccc21.
What is the InChIKey of 4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one?
The InChIKey is GKOCJMXLHMEXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-9-3-4-12-11(7-9)15-13(8-14)16(12)6-5-10(2)17/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one?
4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one has a molecular weight of 250.73 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one is sourced from PubChem (CID 82333305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).