6-[1-bromo-2-(2-chlorophenyl)ethyl]-3H-1,3-benzoxazol-2-one

C15H11BrClNO2 — CID 61097559

IUPAC6-[1-bromo-2-(2-chlorophenyl)ethyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Br)Cc3ccccc3Cl)cc2o1
InChIInChI=1S/C15H11BrClNO2/c16-11(7-10-3-1-2-4-12(10)17)9-5-6-13-14(8-9)20-15(19)18-13/h1-6,8,11H,7H2,(H,18,19)
InChIKeyRPTSQJUHOOKNOT-UHFFFAOYSA-N
MW352.62 g/mol
LogP4.45
Rot. Bonds3

About 6-[1-bromo-2-(2-chlorophenyl)ethyl]-3H-1,3-benzoxazol-2-one

6-[1-bromo-2-(2-chlorophenyl)ethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 61097559) has the molecular formula C15H11BrClNO2 and a molecular weight of 352.62 g/mol. Its IUPAC name is 6-[1-bromo-2-(2-chlorophenyl)ethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[1-bromo-2-(2-chlorophenyl)ethyl]-3H-1,3-benzoxazol-2-one
PubChem CID61097559
Molecular FormulaC15H11BrClNO2
Molecular Weight352.62 g/mol
Exact Mass350.97
IUPAC Name6-[1-bromo-2-(2-chlorophenyl)ethyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Br)Cc3ccccc3Cl)cc2o1
InChIInChI=1S/C15H11BrClNO2/c16-11(7-10-3-1-2-4-12(10)17)9-5-6-13-14(8-9)20-15(19)18-13/h1-6,8,11H,7H2,(H,18,19)
InChIKeyRPTSQJUHOOKNOT-UHFFFAOYSA-N
XLogP4.45
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.62
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[1-bromo-2-(2-chlorophenyl)ethyl]-3H-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-bromo-2-(2-chlorophenyl)ethyl]-1,2-dichlorobenzene
CID 63445154
1-bromo-4-[1-bromo-2-(2-chlorophenyl)ethyl]-2-chlorobenzene
CID 81307609
6-[(5-bromo-2-chlorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
CID 61084408
6-[2-(3,4-dichlorophenyl)-1-hydroxyethyl]-3H-1,3-benzoxazol-2-one
CID 63047192
1-[1-bromo-2-(2-chlorophenyl)ethyl]-4-chlorobenzene
CID 63437373
4-[1-bromo-2-(2-chlorophenyl)ethyl]-1-chloro-2-methylbenzene
CID 113397323
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
6-(1-bromo-3-cyclohexylpropyl)-3H-1,3-benzoxazol-2-one
CID 63441549
6-[bromo(furan-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098364
6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61086643
6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098959
6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
CID 116855514

Frequently Asked Questions

What is the IUPAC name of 6-[1-bromo-2-(2-chlorophenyl)ethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[1-bromo-2-(2-chlorophenyl)ethyl]-3H-1,3-benzoxazol-2-one (CID 61097559) is 6-[1-bromo-2-(2-chlorophenyl)ethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[1-bromo-2-(2-chlorophenyl)ethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[1-bromo-2-(2-chlorophenyl)ethyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(C(Br)Cc3ccccc3Cl)cc2o1.
What is the InChIKey of 6-[1-bromo-2-(2-chlorophenyl)ethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is RPTSQJUHOOKNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNO2/c16-11(7-10-3-1-2-4-12(10)17)9-5-6-13-14(8-9)20-15(19)18-13/h1-6,8,11H,7H2,(H,18,19).
What are the key properties of 6-[1-bromo-2-(2-chlorophenyl)ethyl]-3H-1,3-benzoxazol-2-one?
6-[1-bromo-2-(2-chlorophenyl)ethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 352.62 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-bromo-2-(2-chlorophenyl)ethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 61097559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).