5-bromo-1-methyl-3-phenylbenzimidazol-2-one

C14H11BrN2O — CID 3061769

IUPAC5-bromo-1-methyl-3-phenylbenzimidazol-2-one
SMILESCn1c(=O)n(-c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C14H11BrN2O/c1-16-12-8-7-10(15)9-13(12)17(14(16)18)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyHRKLHPWXQWEIQA-UHFFFAOYSA-N
MW303.16 g/mol
LogP3.09
Rot. Bonds1

About 5-bromo-1-methyl-3-phenylbenzimidazol-2-one

5-bromo-1-methyl-3-phenylbenzimidazol-2-one (PubChem CID 3061769) has the molecular formula C14H11BrN2O and a molecular weight of 303.16 g/mol. Its IUPAC name is 5-bromo-1-methyl-3-phenylbenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-1-methyl-3-phenylbenzimidazol-2-one
PubChem CID3061769
Molecular FormulaC14H11BrN2O
Molecular Weight303.16 g/mol
Exact Mass302.01
IUPAC Name5-bromo-1-methyl-3-phenylbenzimidazol-2-one
SMILESCn1c(=O)n(-c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C14H11BrN2O/c1-16-12-8-7-10(15)9-13(12)17(14(16)18)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyHRKLHPWXQWEIQA-UHFFFAOYSA-N
XLogP3.09
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3-phenylbenzimidazol-2-one?
The IUPAC name of 5-bromo-1-methyl-3-phenylbenzimidazol-2-one (CID 3061769) is 5-bromo-1-methyl-3-phenylbenzimidazol-2-one.
What is the SMILES notation for 5-bromo-1-methyl-3-phenylbenzimidazol-2-one?
The canonical SMILES for 5-bromo-1-methyl-3-phenylbenzimidazol-2-one is Cn1c(=O)n(-c2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-methyl-3-phenylbenzimidazol-2-one?
The InChIKey is HRKLHPWXQWEIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O/c1-16-12-8-7-10(15)9-13(12)17(14(16)18)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of 5-bromo-1-methyl-3-phenylbenzimidazol-2-one?
5-bromo-1-methyl-3-phenylbenzimidazol-2-one has a molecular weight of 303.16 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3-phenylbenzimidazol-2-one is sourced from PubChem (CID 3061769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).