9-bromo-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C15H12BrNO3 — CID 118251692

IUPAC9-bromo-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCC1Cc2cc(Br)ccc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C15H12BrNO3/c1-8-4-9-5-10(16)2-3-11(9)13-6-14(18)12(15(19)20)7-17(8)13/h2-3,5-8H,4H2,1H3,(H,19,20)
InChIKeyVUUINNXOAAJOGB-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.09
Rot. Bonds1

About 9-bromo-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

9-bromo-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 118251692) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is 9-bromo-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name9-bromo-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID118251692
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name9-bromo-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCC1Cc2cc(Br)ccc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C15H12BrNO3/c1-8-4-9-5-10(16)2-3-11(9)13-6-14(18)12(15(19)20)7-17(8)13/h2-3,5-8H,4H2,1H3,(H,19,20)
InChIKeyVUUINNXOAAJOGB-UHFFFAOYSA-N
XLogP3.09
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 9-bromo-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 118251692) is 9-bromo-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 9-bromo-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 9-bromo-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is CC1Cc2cc(Br)ccc2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of 9-bromo-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is VUUINNXOAAJOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3/c1-8-4-9-5-10(16)2-3-11(9)13-6-14(18)12(15(19)20)7-17(8)13/h2-3,5-8H,4H2,1H3,(H,19,20).
What are the key properties of 9-bromo-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
9-bromo-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 334.17 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 118251692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).