6-[chloro-(2,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one

C16H12Br2ClNO — CID 114374918

IUPAC6-[chloro-(2,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(Cl)c3cc(Br)ccc3Br)ccc2N1
InChIInChI=1S/C16H12Br2ClNO/c17-11-3-4-13(18)12(8-11)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)
InChIKeyGERDXWMMCMPSNT-UHFFFAOYSA-N
MW429.54 g/mol
LogP5.42
Rot. Bonds2

About 6-[chloro-(2,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one

6-[chloro-(2,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 114374918) has the molecular formula C16H12Br2ClNO and a molecular weight of 429.54 g/mol. Its IUPAC name is 6-[chloro-(2,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[chloro-(2,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID114374918
Molecular FormulaC16H12Br2ClNO
Molecular Weight429.54 g/mol
Exact Mass426.90
IUPAC Name6-[chloro-(2,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(Cl)c3cc(Br)ccc3Br)ccc2N1
InChIInChI=1S/C16H12Br2ClNO/c17-11-3-4-13(18)12(8-11)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)
InChIKeyGERDXWMMCMPSNT-UHFFFAOYSA-N
XLogP5.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-bromophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one
CID 61086600
6-[(2-bromo-4-chlorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one
CID 107991468
6-[(3-bromo-4-fluorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one
CID 107955914
6-[(2-bromo-3-methylphenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one
CID 107983452
6-[bromo-(3,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 107980890
5-[(2-bromo-5-methylphenyl)-chloromethyl]-1,3-dihydroindol-2-one
CID 81111417
5-[(5-bromo-2-fluorophenyl)-chloromethyl]-1,3-dihydroindol-2-one
CID 61084977
6-[amino-(5-bromo-2-methylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 65308230
6-[chloro-(2,5-dimethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61085170
6-[chloro-(2,4-dimethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61085790
6-[chloro-(3-fluorophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61083566
6-[amino-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 43629721

Frequently Asked Questions

What is the IUPAC name of 6-[chloro-(2,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[chloro-(2,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one (CID 114374918) is 6-[chloro-(2,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[chloro-(2,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[chloro-(2,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(C(Cl)c3cc(Br)ccc3Br)ccc2N1.
What is the InChIKey of 6-[chloro-(2,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is GERDXWMMCMPSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2ClNO/c17-11-3-4-13(18)12(8-11)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-[chloro-(2,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one?
6-[chloro-(2,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 429.54 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(2,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 114374918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).