1-[[4-(bromomethyl)phenyl]methyl]-3-methylbenzimidazol-2-one

C16H15BrN2O — CID 142914206

IUPAC1-[[4-(bromomethyl)phenyl]methyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(Cc2ccc(CBr)cc2)c2ccccc21
InChIInChI=1S/C16H15BrN2O/c1-18-14-4-2-3-5-15(14)19(16(18)20)11-13-8-6-12(10-17)7-9-13/h2-9H,10-11H2,1H3
InChIKeyCBSAMCLYSPVBOB-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.28
Rot. Bonds3

About 1-[[4-(bromomethyl)phenyl]methyl]-3-methylbenzimidazol-2-one

1-[[4-(bromomethyl)phenyl]methyl]-3-methylbenzimidazol-2-one (PubChem CID 142914206) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 1-[[4-(bromomethyl)phenyl]methyl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[[4-(bromomethyl)phenyl]methyl]-3-methylbenzimidazol-2-one
PubChem CID142914206
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name1-[[4-(bromomethyl)phenyl]methyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(Cc2ccc(CBr)cc2)c2ccccc21
InChIInChI=1S/C16H15BrN2O/c1-18-14-4-2-3-5-15(14)19(16(18)20)11-13-8-6-12(10-17)7-9-13/h2-9H,10-11H2,1H3
InChIKeyCBSAMCLYSPVBOB-UHFFFAOYSA-N
XLogP3.28
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.28
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-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid
CID 43628513
3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
CID 115576424
1-[(2,3-dichlorophenyl)methyl]-3-methylbenzimidazol-2-one
CID 107310149
1-benzyl-3-ethylbenzimidazol-2-one
CID 22558159
1-[(2-chloro-4-methylphenyl)methyl]-3-methylbenzimidazol-2-one
CID 106869994
1-(2,2-difluoroethyl)-3-methylbenzimidazol-2-one
CID 115978272
1-methyl-3-(3-methylbutyl)benzimidazol-2-one
CID 115685391
1-[(4-aminophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one
CID 67991536
1-[(Z)-4-chlorobut-2-enyl]-3-methylbenzimidazol-2-one
CID 59075602
1-methyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzimidazol-2-one
CID 116621162
1-decyl-3-methylbenzimidazol-2-one
CID 116621203
1-methyl-3-(2-methylsulfonylethyl)benzimidazol-2-one
CID 115591774

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(bromomethyl)phenyl]methyl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[[4-(bromomethyl)phenyl]methyl]-3-methylbenzimidazol-2-one (CID 142914206) is 1-[[4-(bromomethyl)phenyl]methyl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[[4-(bromomethyl)phenyl]methyl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[[4-(bromomethyl)phenyl]methyl]-3-methylbenzimidazol-2-one is Cn1c(=O)n(Cc2ccc(CBr)cc2)c2ccccc21.
What is the InChIKey of 1-[[4-(bromomethyl)phenyl]methyl]-3-methylbenzimidazol-2-one?
The InChIKey is CBSAMCLYSPVBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-18-14-4-2-3-5-15(14)19(16(18)20)11-13-8-6-12(10-17)7-9-13/h2-9H,10-11H2,1H3.
What are the key properties of 1-[[4-(bromomethyl)phenyl]methyl]-3-methylbenzimidazol-2-one?
1-[[4-(bromomethyl)phenyl]methyl]-3-methylbenzimidazol-2-one has a molecular weight of 331.21 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(bromomethyl)phenyl]methyl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 142914206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).