5-[chloro-(3-methylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one

C15H13ClN2O — CID 61086586

IUPAC5-[chloro-(3-methylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1cccc(C(Cl)c2ccc3[nH]c(=O)[nH]c3c2)c1
InChIInChI=1S/C15H13ClN2O/c1-9-3-2-4-10(7-9)14(16)11-5-6-12-13(8-11)18-15(19)17-12/h2-8,14H,1H3,(H2,17,18,19)
InChIKeyDDALEGXZIVOEFN-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.49
Rot. Bonds2

About 5-[chloro-(3-methylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one

5-[chloro-(3-methylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 61086586) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is 5-[chloro-(3-methylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[chloro-(3-methylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID61086586
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name5-[chloro-(3-methylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1cccc(C(Cl)c2ccc3[nH]c(=O)[nH]c3c2)c1
InChIInChI=1S/C15H13ClN2O/c1-9-3-2-4-10(7-9)14(16)11-5-6-12-13(8-11)18-15(19)17-12/h2-8,14H,1H3,(H2,17,18,19)
InChIKeyDDALEGXZIVOEFN-UHFFFAOYSA-N
XLogP3.49
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[1-chloro-2-(3-methylphenyl)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 62388732
5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one
CID 61083756
5-[chloro-(3,5-dibromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 107980822
5-[chloro-(2-methylfuran-3-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61085783
ethane;5-methyl-1,3-dihydrobenzimidazol-2-one
CID 90978639
1,2-dichloro-4-[chloro-(3-methylphenyl)methyl]benzene
CID 63436326
5-[(5-bromofuran-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one
CID 61085785
5-[1-(propan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43200626
5-[amino-(2,4-dimethylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 43186829
5-(diaminomethyl)-1,3-dihydrobenzimidazol-2-one
CID 116939209
5-[bromo-(3-fluorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61096909
5-[bromo-(2,6-dichlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61096512

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(3-methylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[chloro-(3-methylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one (CID 61086586) is 5-[chloro-(3-methylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[chloro-(3-methylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[chloro-(3-methylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one is Cc1cccc(C(Cl)c2ccc3[nH]c(=O)[nH]c3c2)c1.
What is the InChIKey of 5-[chloro-(3-methylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is DDALEGXZIVOEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O/c1-9-3-2-4-10(7-9)14(16)11-5-6-12-13(8-11)18-15(19)17-12/h2-8,14H,1H3,(H2,17,18,19).
What are the key properties of 5-[chloro-(3-methylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one?
5-[chloro-(3-methylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 272.74 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(3-methylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 61086586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).