5-[chloro-(1-methylcyclohexyl)methyl]-1,3-dimethylbenzimidazol-2-one

C17H23ClN2O — CID 106828554

IUPAC5-[chloro-(1-methylcyclohexyl)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Cl)C3(C)CCCCC3)ccc21
InChIInChI=1S/C17H23ClN2O/c1-17(9-5-4-6-10-17)15(18)12-7-8-13-14(11-12)20(3)16(21)19(13)2/h7-8,11,15H,4-6,9-10H2,1-3H3
InChIKeyQFHMUMUDEIYZBY-UHFFFAOYSA-N
MW306.84 g/mol
LogP4.13
Rot. Bonds2

About 5-[chloro-(1-methylcyclohexyl)methyl]-1,3-dimethylbenzimidazol-2-one

5-[chloro-(1-methylcyclohexyl)methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 106828554) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is 5-[chloro-(1-methylcyclohexyl)methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[chloro-(1-methylcyclohexyl)methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID106828554
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name5-[chloro-(1-methylcyclohexyl)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Cl)C3(C)CCCCC3)ccc21
InChIInChI=1S/C17H23ClN2O/c1-17(9-5-4-6-10-17)15(18)12-7-8-13-14(11-12)20(3)16(21)19(13)2/h7-8,11,15H,4-6,9-10H2,1-3H3
InChIKeyQFHMUMUDEIYZBY-UHFFFAOYSA-N
XLogP4.13
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(1-methylcyclohexyl)methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[chloro-(1-methylcyclohexyl)methyl]-1,3-dimethylbenzimidazol-2-one (CID 106828554) is 5-[chloro-(1-methylcyclohexyl)methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[chloro-(1-methylcyclohexyl)methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[chloro-(1-methylcyclohexyl)methyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(Cl)C3(C)CCCCC3)ccc21.
What is the InChIKey of 5-[chloro-(1-methylcyclohexyl)methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is QFHMUMUDEIYZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-17(9-5-4-6-10-17)15(18)12-7-8-13-14(11-12)20(3)16(21)19(13)2/h7-8,11,15H,4-6,9-10H2,1-3H3.
What are the key properties of 5-[chloro-(1-methylcyclohexyl)methyl]-1,3-dimethylbenzimidazol-2-one?
5-[chloro-(1-methylcyclohexyl)methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 306.84 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(1-methylcyclohexyl)methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 106828554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).