6-(1-bromo-3,4,4-trimethylpentyl)-1-methyl-3,4-dihydroquinolin-2-one

C18H26BrNO — CID 63833517

IUPAC6-(1-bromo-3,4,4-trimethylpentyl)-1-methyl-3,4-dihydroquinolin-2-one
SMILESCC(CC(Br)c1ccc2c(c1)CCC(=O)N2C)C(C)(C)C
InChIInChI=1S/C18H26BrNO/c1-12(18(2,3)4)10-15(19)13-6-8-16-14(11-13)7-9-17(21)20(16)5/h6,8,11-12,15H,7,9-10H2,1-5H3
InChIKeyVZZPZMXJXKEWLA-UHFFFAOYSA-N
MW352.32 g/mol
LogP5.10
Rot. Bonds3

About 6-(1-bromo-3,4,4-trimethylpentyl)-1-methyl-3,4-dihydroquinolin-2-one

6-(1-bromo-3,4,4-trimethylpentyl)-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 63833517) has the molecular formula C18H26BrNO and a molecular weight of 352.32 g/mol. Its IUPAC name is 6-(1-bromo-3,4,4-trimethylpentyl)-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-(1-bromo-3,4,4-trimethylpentyl)-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID63833517
Molecular FormulaC18H26BrNO
Molecular Weight352.32 g/mol
Exact Mass351.12
IUPAC Name6-(1-bromo-3,4,4-trimethylpentyl)-1-methyl-3,4-dihydroquinolin-2-one
SMILESCC(CC(Br)c1ccc2c(c1)CCC(=O)N2C)C(C)(C)C
InChIInChI=1S/C18H26BrNO/c1-12(18(2,3)4)10-15(19)13-6-8-16-14(11-13)7-9-17(21)20(16)5/h6,8,11-12,15H,7,9-10H2,1-5H3
InChIKeyVZZPZMXJXKEWLA-UHFFFAOYSA-N
XLogP5.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.32
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-bromo-3,4,4-trimethylpentyl)-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-(1-bromo-3,4,4-trimethylpentyl)-1-methyl-3,4-dihydroquinolin-2-one (CID 63833517) is 6-(1-bromo-3,4,4-trimethylpentyl)-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-(1-bromo-3,4,4-trimethylpentyl)-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-(1-bromo-3,4,4-trimethylpentyl)-1-methyl-3,4-dihydroquinolin-2-one is CC(CC(Br)c1ccc2c(c1)CCC(=O)N2C)C(C)(C)C.
What is the InChIKey of 6-(1-bromo-3,4,4-trimethylpentyl)-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is VZZPZMXJXKEWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO/c1-12(18(2,3)4)10-15(19)13-6-8-16-14(11-13)7-9-17(21)20(16)5/h6,8,11-12,15H,7,9-10H2,1-5H3.
What are the key properties of 6-(1-bromo-3,4,4-trimethylpentyl)-1-methyl-3,4-dihydroquinolin-2-one?
6-(1-bromo-3,4,4-trimethylpentyl)-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 352.32 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromo-3,4,4-trimethylpentyl)-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 63833517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).