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

C16H12Br3NO — CID 107980890

IUPAC6-[bromo-(3,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(Br)c3cc(Br)cc(Br)c3)ccc2N1
InChIInChI=1S/C16H12Br3NO/c17-12-6-11(7-13(18)8-12)16(19)10-1-3-14-9(5-10)2-4-15(21)20-14/h1,3,5-8,16H,2,4H2,(H,20,21)
InChIKeyZNEFWFHGBYZYTN-UHFFFAOYSA-N
MW473.99 g/mol
LogP5.58
Rot. Bonds2

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

6-[bromo-(3,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 107980890) has the molecular formula C16H12Br3NO and a molecular weight of 473.99 g/mol. Its IUPAC name is 6-[bromo-(3,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[bromo-(3,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID107980890
Molecular FormulaC16H12Br3NO
Molecular Weight473.99 g/mol
Exact Mass470.85
IUPAC Name6-[bromo-(3,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(Br)c3cc(Br)cc(Br)c3)ccc2N1
InChIInChI=1S/C16H12Br3NO/c17-12-6-11(7-13(18)8-12)16(19)10-1-3-14-9(5-10)2-4-15(21)20-14/h1,3,5-8,16H,2,4H2,(H,20,21)
InChIKeyZNEFWFHGBYZYTN-UHFFFAOYSA-N
XLogP5.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.99
LogP ≤ 55.58
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-[bromo-(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61096119
6-[bromo-(4-ethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61096921
6-[bromo-(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 79211839
6-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61098117
6-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 79996839
6-(diaminomethyl)-3,4-dihydro-1H-quinolin-2-one
CID 116939160
6-[bromo-(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61096318
6-[chloro-(2,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 114374918
6-[amino-(3-bromo-5-chlorophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 107950188
6-(1-bromo-2-oxopropyl)-3,4-dihydro-1H-quinolin-2-one
CID 116859777
6-[bromo-(2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61098118
7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61096772

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(3,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[bromo-(3,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one (CID 107980890) is 6-[bromo-(3,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[bromo-(3,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[bromo-(3,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(C(Br)c3cc(Br)cc(Br)c3)ccc2N1.
What is the InChIKey of 6-[bromo-(3,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is ZNEFWFHGBYZYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br3NO/c17-12-6-11(7-13(18)8-12)16(19)10-1-3-14-9(5-10)2-4-15(21)20-14/h1,3,5-8,16H,2,4H2,(H,20,21).
What are the key properties of 6-[bromo-(3,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one?
6-[bromo-(3,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 473.99 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(3,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 107980890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).