2-(4-bromophenyl)-3-hydroxy-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one

C15H15BrN2O2 — CID 51063586

IUPAC2-(4-bromophenyl)-3-hydroxy-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one
SMILESCC1(C)CC(=O)c2c(nc(-c3ccc(Br)cc3)n2O)C1
InChIInChI=1S/C15H15BrN2O2/c1-15(2)7-11-13(12(19)8-15)18(20)14(17-11)9-3-5-10(16)6-4-9/h3-6,20H,7-8H2,1-2H3
InChIKeyZDGWALQPHPVJIE-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.70
Rot. Bonds1

About 2-(4-bromophenyl)-3-hydroxy-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one

2-(4-bromophenyl)-3-hydroxy-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one (PubChem CID 51063586) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-hydroxy-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-hydroxy-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one
PubChem CID51063586
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name2-(4-bromophenyl)-3-hydroxy-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one
SMILESCC1(C)CC(=O)c2c(nc(-c3ccc(Br)cc3)n2O)C1
InChIInChI=1S/C15H15BrN2O2/c1-15(2)7-11-13(12(19)8-15)18(20)14(17-11)9-3-5-10(16)6-4-9/h3-6,20H,7-8H2,1-2H3
InChIKeyZDGWALQPHPVJIE-UHFFFAOYSA-N
XLogP3.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-hydroxy-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one?
The IUPAC name of 2-(4-bromophenyl)-3-hydroxy-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one (CID 51063586) is 2-(4-bromophenyl)-3-hydroxy-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one.
What is the SMILES notation for 2-(4-bromophenyl)-3-hydroxy-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one?
The canonical SMILES for 2-(4-bromophenyl)-3-hydroxy-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one is CC1(C)CC(=O)c2c(nc(-c3ccc(Br)cc3)n2O)C1.
What is the InChIKey of 2-(4-bromophenyl)-3-hydroxy-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one?
The InChIKey is ZDGWALQPHPVJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-15(2)7-11-13(12(19)8-15)18(20)14(17-11)9-3-5-10(16)6-4-9/h3-6,20H,7-8H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-3-hydroxy-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one?
2-(4-bromophenyl)-3-hydroxy-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one has a molecular weight of 335.20 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-hydroxy-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one is sourced from PubChem (CID 51063586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).