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

C18H18BrNO — CID 61096921

IUPAC6-[bromo-(4-ethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCCc1ccc(C(Br)c2ccc3c(c2)CCC(=O)N3)cc1
InChIInChI=1S/C18H18BrNO/c1-2-12-3-5-13(6-4-12)18(19)15-7-9-16-14(11-15)8-10-17(21)20-16/h3-7,9,11,18H,2,8,10H2,1H3,(H,20,21)
InChIKeyGXXZZWUFIXYFCS-UHFFFAOYSA-N
MW344.25 g/mol
LogP4.62
Rot. Bonds3

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

6-[bromo-(4-ethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 61096921) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is 6-[bromo-(4-ethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[bromo-(4-ethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID61096921
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name6-[bromo-(4-ethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCCc1ccc(C(Br)c2ccc3c(c2)CCC(=O)N3)cc1
InChIInChI=1S/C18H18BrNO/c1-2-12-3-5-13(6-4-12)18(19)15-7-9-16-14(11-15)8-10-17(21)20-16/h3-7,9,11,18H,2,8,10H2,1H3,(H,20,21)
InChIKeyGXXZZWUFIXYFCS-UHFFFAOYSA-N
XLogP4.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 54.62
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-(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-(3,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 107980890
6-(1-hydroxybutan-2-yl)-3,4-dihydro-1H-quinolin-2-one
CID 116964107
7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61096772
6-[1-bromo-2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 61098523
6-(1-bromo-3-methylpentyl)-3,4-dihydro-1H-quinolin-2-one
CID 114876110
6-(1-hydroxypropyl)-3,4-dihydro-1H-quinolin-2-one
CID 19854697
6-(1-bromo-3,3-dimethylbutyl)-3,4-dihydro-1H-quinolin-2-one
CID 61095920
6-[bromo-(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61096318
6-(1-bromo-2-oxopropyl)-3,4-dihydro-1H-quinolin-2-one
CID 116859777
6-[bromo-(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61096119

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(4-ethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[bromo-(4-ethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one (CID 61096921) is 6-[bromo-(4-ethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[bromo-(4-ethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[bromo-(4-ethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one is CCc1ccc(C(Br)c2ccc3c(c2)CCC(=O)N3)cc1.
What is the InChIKey of 6-[bromo-(4-ethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is GXXZZWUFIXYFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO/c1-2-12-3-5-13(6-4-12)18(19)15-7-9-16-14(11-15)8-10-17(21)20-16/h3-7,9,11,18H,2,8,10H2,1H3,(H,20,21).
What are the key properties of 6-[bromo-(4-ethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one?
6-[bromo-(4-ethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 344.25 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(4-ethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 61096921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).