8-bromo-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid

C13H12BrNO3 — CID 82252685

IUPAC8-bromo-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c(=O)c2cccc(Br)c21
InChIInChI=1S/C13H12BrNO3/c1-7(2)15-6-9(13(17)18)12(16)8-4-3-5-10(14)11(8)15/h3-7H,1-2H3,(H,17,18)
InChIKeyFGKRPQSJIYSXNI-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.04
Rot. Bonds2

About 8-bromo-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid

8-bromo-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid (PubChem CID 82252685) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 8-bromo-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-bromo-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
PubChem CID82252685
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name8-bromo-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c(=O)c2cccc(Br)c21
InChIInChI=1S/C13H12BrNO3/c1-7(2)15-6-9(13(17)18)12(16)8-4-3-5-10(14)11(8)15/h3-7H,1-2H3,(H,17,18)
InChIKeyFGKRPQSJIYSXNI-UHFFFAOYSA-N
XLogP3.04
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid?
The IUPAC name of 8-bromo-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid (CID 82252685) is 8-bromo-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 8-bromo-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid?
The canonical SMILES for 8-bromo-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid is CC(C)n1cc(C(=O)O)c(=O)c2cccc(Br)c21.
What is the InChIKey of 8-bromo-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid?
The InChIKey is FGKRPQSJIYSXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-7(2)15-6-9(13(17)18)12(16)8-4-3-5-10(14)11(8)15/h3-7H,1-2H3,(H,17,18).
What are the key properties of 8-bromo-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid?
8-bromo-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid has a molecular weight of 310.15 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 82252685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).