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

C16H15ClN2O — CID 62300779

IUPAC5-[chloro(phenyl)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Cl)c3ccccc3)ccc21
InChIInChI=1S/C16H15ClN2O/c1-18-13-9-8-12(10-14(13)19(2)16(18)20)15(17)11-6-4-3-5-7-11/h3-10,15H,1-2H3
InChIKeyPYRGBHBPCZXGIP-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.21
Rot. Bonds2

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

5-[chloro(phenyl)methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 62300779) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 5-[chloro(phenyl)methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[chloro(phenyl)methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID62300779
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name5-[chloro(phenyl)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Cl)c3ccccc3)ccc21
InChIInChI=1S/C16H15ClN2O/c1-18-13-9-8-12(10-14(13)19(2)16(18)20)15(17)11-6-4-3-5-7-11/h3-10,15H,1-2H3
InChIKeyPYRGBHBPCZXGIP-UHFFFAOYSA-N
XLogP3.21
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.21
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(phenyl)methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[chloro(phenyl)methyl]-1,3-dimethylbenzimidazol-2-one (CID 62300779) is 5-[chloro(phenyl)methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[chloro(phenyl)methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[chloro(phenyl)methyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(Cl)c3ccccc3)ccc21.
What is the InChIKey of 5-[chloro(phenyl)methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is PYRGBHBPCZXGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-18-13-9-8-12(10-14(13)19(2)16(18)20)15(17)11-6-4-3-5-7-11/h3-10,15H,1-2H3.
What are the key properties of 5-[chloro(phenyl)methyl]-1,3-dimethylbenzimidazol-2-one?
5-[chloro(phenyl)methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 286.76 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(phenyl)methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 62300779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).