6-[(2-bromo-4-chlorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one

C16H12BrCl2NO — CID 107991468

IUPAC6-[(2-bromo-4-chlorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(Cl)c3ccc(Cl)cc3Br)ccc2N1
InChIInChI=1S/C16H12BrCl2NO/c17-13-8-11(18)3-4-12(13)16(19)10-1-5-14-9(7-10)2-6-15(21)20-14/h1,3-5,7-8,16H,2,6H2,(H,20,21)
InChIKeyFVAJAFPHLSTYJH-UHFFFAOYSA-N
MW385.09 g/mol
LogP5.32
Rot. Bonds2

About 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one

6-[(2-bromo-4-chlorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 107991468) has the molecular formula C16H12BrCl2NO and a molecular weight of 385.09 g/mol. Its IUPAC name is 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(2-bromo-4-chlorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID107991468
Molecular FormulaC16H12BrCl2NO
Molecular Weight385.09 g/mol
Exact Mass382.95
IUPAC Name6-[(2-bromo-4-chlorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(Cl)c3ccc(Cl)cc3Br)ccc2N1
InChIInChI=1S/C16H12BrCl2NO/c17-13-8-11(18)3-4-12(13)16(19)10-1-5-14-9(7-10)2-6-15(21)20-14/h1,3-5,7-8,16H,2,6H2,(H,20,21)
InChIKeyFVAJAFPHLSTYJH-UHFFFAOYSA-N
XLogP5.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.09
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-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

6-[(2-bromophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one
CID 61086600
6-[(3-bromo-4-fluorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one
CID 107955914
6-[chloro-(2,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 114374918
6-[(2-bromo-3-methylphenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one
CID 107983452
6-chloro-3,4-dihydro-1H-quinolin-2-one
CID 11240825
6-[chloro-(2,4-dimethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61085790
6-[(2-bromo-4-chlorophenyl)-chloromethyl]-4H-1,4-benzoxazin-3-one
CID 107991530
6-[chloro-(2,5-dimethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61085170
6-[amino-(3-bromo-5-chlorophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 107950188
6-[chloro-(3-fluorophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61083566
5-[(5-bromo-2-fluorophenyl)-chloromethyl]-1,3-dihydroindol-2-one
CID 61084977
6-[bromo-(3,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 107980890

Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one (CID 107991468) is 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(C(Cl)c3ccc(Cl)cc3Br)ccc2N1.
What is the InChIKey of 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is FVAJAFPHLSTYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrCl2NO/c17-13-8-11(18)3-4-12(13)16(19)10-1-5-14-9(7-10)2-6-15(21)20-14/h1,3-5,7-8,16H,2,6H2,(H,20,21).
What are the key properties of 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one?
6-[(2-bromo-4-chlorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 385.09 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 107991468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).