5-bromo-6-(1-chloro-2-cyclobutylethyl)-1,3-dimethylbenzimidazol-2-one

C15H18BrClN2O — CID 103165870

IUPAC5-bromo-6-(1-chloro-2-cyclobutylethyl)-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Cl)CC3CCC3)c(Br)cc21
InChIInChI=1S/C15H18BrClN2O/c1-18-13-7-10(12(17)6-9-4-3-5-9)11(16)8-14(13)19(2)15(18)20/h7-9,12H,3-6H2,1-2H3
InChIKeyBBSYKMIKWVPYDO-UHFFFAOYSA-N
MW357.68 g/mol
LogP4.11
Rot. Bonds3

About 5-bromo-6-(1-chloro-2-cyclobutylethyl)-1,3-dimethylbenzimidazol-2-one

5-bromo-6-(1-chloro-2-cyclobutylethyl)-1,3-dimethylbenzimidazol-2-one (PubChem CID 103165870) has the molecular formula C15H18BrClN2O and a molecular weight of 357.68 g/mol. Its IUPAC name is 5-bromo-6-(1-chloro-2-cyclobutylethyl)-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-(1-chloro-2-cyclobutylethyl)-1,3-dimethylbenzimidazol-2-one
PubChem CID103165870
Molecular FormulaC15H18BrClN2O
Molecular Weight357.68 g/mol
Exact Mass356.03
IUPAC Name5-bromo-6-(1-chloro-2-cyclobutylethyl)-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Cl)CC3CCC3)c(Br)cc21
InChIInChI=1S/C15H18BrClN2O/c1-18-13-7-10(12(17)6-9-4-3-5-9)11(16)8-14(13)19(2)15(18)20/h7-9,12H,3-6H2,1-2H3
InChIKeyBBSYKMIKWVPYDO-UHFFFAOYSA-N
XLogP4.11
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.68
LogP ≤ 54.11
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

5-(1-amino-2-cyclopropylethyl)-6-bromo-1,3-dimethylbenzimidazol-2-one
CID 62351685
5-bromo-6-[chloro-(2-methylcyclopropyl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 55063085
5-bromo-6-[chloro(oxan-4-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 62905002
5-bromo-6-[chloro-(2-methyloxolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 79755937
1-bromo-2-(1-chloro-2-cyclopentylethyl)-4,5-dimethoxybenzene
CID 63432125
5-bromo-6-(1-bromoethyl)-1,3-dimethylbenzimidazol-2-one
CID 62352354
5-bromo-6-[2-cyclopropyl-1-(methylamino)propyl]-1,3-dimethylbenzimidazol-2-one
CID 83149810
5,6-dibromo-1,3-dimethylbenzimidazol-2-one
CID 3517091
5-bromo-6-(1-bromobutyl)-1,3-dimethylbenzimidazol-2-one
CID 62350107
5-bromo-6-(2-ethyl-1-hydroxybutyl)-1,3-dimethylbenzimidazol-2-one
CID 62350096
5-bromo-3-(1-chloro-2-cyclobutylethyl)-2-methylthiophene
CID 103165928
5-(1-amino-2-cyclohexylethyl)-1,3-dimethylbenzimidazol-2-one
CID 62299908

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(1-chloro-2-cyclobutylethyl)-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-bromo-6-(1-chloro-2-cyclobutylethyl)-1,3-dimethylbenzimidazol-2-one (CID 103165870) is 5-bromo-6-(1-chloro-2-cyclobutylethyl)-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-(1-chloro-2-cyclobutylethyl)-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-(1-chloro-2-cyclobutylethyl)-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(Cl)CC3CCC3)c(Br)cc21.
What is the InChIKey of 5-bromo-6-(1-chloro-2-cyclobutylethyl)-1,3-dimethylbenzimidazol-2-one?
The InChIKey is BBSYKMIKWVPYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClN2O/c1-18-13-7-10(12(17)6-9-4-3-5-9)11(16)8-14(13)19(2)15(18)20/h7-9,12H,3-6H2,1-2H3.
What are the key properties of 5-bromo-6-(1-chloro-2-cyclobutylethyl)-1,3-dimethylbenzimidazol-2-one?
5-bromo-6-(1-chloro-2-cyclobutylethyl)-1,3-dimethylbenzimidazol-2-one has a molecular weight of 357.68 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(1-chloro-2-cyclobutylethyl)-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 103165870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).