9-bromo-2-hydroxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one

C14H12BrNO2 — CID 171905227

IUPAC9-bromo-2-hydroxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one
SMILESCc1c(O)cc(=O)n2c1-c1ccc(Br)cc1CC2
InChIInChI=1S/C14H12BrNO2/c1-8-12(17)7-13(18)16-5-4-9-6-10(15)2-3-11(9)14(8)16/h2-3,6-7,17H,4-5H2,1H3
InChIKeyKRGRECOQSGPNCI-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.85
Rot. Bonds

About 9-bromo-2-hydroxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one

9-bromo-2-hydroxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one (PubChem CID 171905227) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is 9-bromo-2-hydroxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one.

Molecular Properties

Compound Name9-bromo-2-hydroxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one
PubChem CID171905227
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name9-bromo-2-hydroxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one
SMILESCc1c(O)cc(=O)n2c1-c1ccc(Br)cc1CC2
InChIInChI=1S/C14H12BrNO2/c1-8-12(17)7-13(18)16-5-4-9-6-10(15)2-3-11(9)14(8)16/h2-3,6-7,17H,4-5H2,1H3
InChIKeyKRGRECOQSGPNCI-UHFFFAOYSA-N
XLogP2.85
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-hydroxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one?
The IUPAC name of 9-bromo-2-hydroxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one (CID 171905227) is 9-bromo-2-hydroxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one.
What is the SMILES notation for 9-bromo-2-hydroxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one?
The canonical SMILES for 9-bromo-2-hydroxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one is Cc1c(O)cc(=O)n2c1-c1ccc(Br)cc1CC2.
What is the InChIKey of 9-bromo-2-hydroxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one?
The InChIKey is KRGRECOQSGPNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2/c1-8-12(17)7-13(18)16-5-4-9-6-10(15)2-3-11(9)14(8)16/h2-3,6-7,17H,4-5H2,1H3.
What are the key properties of 9-bromo-2-hydroxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one?
9-bromo-2-hydroxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one has a molecular weight of 306.16 g/mol, XLogP of 2.85, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-hydroxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one is sourced from PubChem (CID 171905227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).