8-bromo-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one

C14H16BrNO — CID 140979626

IUPAC8-bromo-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
SMILESCC1CC(=O)NC2CCc3cc(Br)ccc3C12
InChIInChI=1S/C14H16BrNO/c1-8-6-13(17)16-12-5-2-9-7-10(15)3-4-11(9)14(8)12/h3-4,7-8,12,14H,2,5-6H2,1H3,(H,16,17)
InChIKeyWSELHEAPZMQNGZ-UHFFFAOYSA-N
MW294.19 g/mol
LogP3.00
Rot. Bonds

About 8-bromo-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one

8-bromo-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one (PubChem CID 140979626) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is 8-bromo-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one.

Molecular Properties

Compound Name8-bromo-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
PubChem CID140979626
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name8-bromo-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
SMILESCC1CC(=O)NC2CCc3cc(Br)ccc3C12
InChIInChI=1S/C14H16BrNO/c1-8-6-13(17)16-12-5-2-9-7-10(15)3-4-11(9)14(8)12/h3-4,7-8,12,14H,2,5-6H2,1H3,(H,16,17)
InChIKeyWSELHEAPZMQNGZ-UHFFFAOYSA-N
XLogP3.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one?
The IUPAC name of 8-bromo-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one (CID 140979626) is 8-bromo-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one.
What is the SMILES notation for 8-bromo-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one?
The canonical SMILES for 8-bromo-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one is CC1CC(=O)NC2CCc3cc(Br)ccc3C12.
What is the InChIKey of 8-bromo-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one?
The InChIKey is WSELHEAPZMQNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO/c1-8-6-13(17)16-12-5-2-9-7-10(15)3-4-11(9)14(8)12/h3-4,7-8,12,14H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 8-bromo-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one?
8-bromo-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one has a molecular weight of 294.19 g/mol, XLogP of 3.00, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one is sourced from PubChem (CID 140979626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).