3-(6-bromo-2-methyl-4-oxo-1H-quinolin-3-yl)propanoic acid

C13H12BrNO3 — CID 768511

IUPAC3-(6-bromo-2-methyl-4-oxo-1H-quinolin-3-yl)propanoic acid
SMILESCc1[nH]c2ccc(Br)cc2c(=O)c1CCC(=O)O
InChIInChI=1S/C13H12BrNO3/c1-7-9(3-5-12(16)17)13(18)10-6-8(14)2-4-11(10)15-7/h2,4,6H,3,5H2,1H3,(H,15,18)(H,16,17)
InChIKeyKUELJXSOAHJEBT-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.62
Rot. Bonds3

About 3-(6-bromo-2-methyl-4-oxo-1H-quinolin-3-yl)propanoic acid

3-(6-bromo-2-methyl-4-oxo-1H-quinolin-3-yl)propanoic acid (PubChem CID 768511) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-(6-bromo-2-methyl-4-oxo-1H-quinolin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-bromo-2-methyl-4-oxo-1H-quinolin-3-yl)propanoic acid
PubChem CID768511
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name3-(6-bromo-2-methyl-4-oxo-1H-quinolin-3-yl)propanoic acid
SMILESCc1[nH]c2ccc(Br)cc2c(=O)c1CCC(=O)O
InChIInChI=1S/C13H12BrNO3/c1-7-9(3-5-12(16)17)13(18)10-6-8(14)2-4-11(10)15-7/h2,4,6H,3,5H2,1H3,(H,15,18)(H,16,17)
InChIKeyKUELJXSOAHJEBT-UHFFFAOYSA-N
XLogP2.62
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

8-Bromo-2-methyl-4-quinolinol
CID 843748
6-Bromo-2-methylquinolin-4-ol
CID 2905902
Quinolin-4-ol, 3-allyl-5-bromo-2-methyl-
CID 621787
7-Bromo-1,3,4,10-tetrahydro-2H-acridin-9-one
CID 655308
6-Bromo-2-methyl-3-propylquinolin-4-ol
CID 826108
6-Bromo-3-isobutyl-2-methylquinolin-4-ol
CID 907073
6-Bromo-2-(trifluoromethyl)-4-quinolinol
CID 278841
6-Bromo-4-hydroxyquinoline-3-carboxylic acid
CID 693203
6-Bromo-4-oxo-1,4-dihydroquinoline-2-carboxylic acid
CID 19735222
2-Acetamido-5-bromobenzoic Acid
CID 520935
6-bromo-3-butyl-2-methyl-1H-quinolin-4-one
CID 1938796
[2-(Acetylamino)-5-bromophenyl](oxo)acetic acid
CID 2214141

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2-methyl-4-oxo-1H-quinolin-3-yl)propanoic acid?
The IUPAC name of 3-(6-bromo-2-methyl-4-oxo-1H-quinolin-3-yl)propanoic acid (CID 768511) is 3-(6-bromo-2-methyl-4-oxo-1H-quinolin-3-yl)propanoic acid.
What is the SMILES notation for 3-(6-bromo-2-methyl-4-oxo-1H-quinolin-3-yl)propanoic acid?
The canonical SMILES for 3-(6-bromo-2-methyl-4-oxo-1H-quinolin-3-yl)propanoic acid is Cc1[nH]c2ccc(Br)cc2c(=O)c1CCC(=O)O.
What is the InChIKey of 3-(6-bromo-2-methyl-4-oxo-1H-quinolin-3-yl)propanoic acid?
The InChIKey is KUELJXSOAHJEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-7-9(3-5-12(16)17)13(18)10-6-8(14)2-4-11(10)15-7/h2,4,6H,3,5H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-(6-bromo-2-methyl-4-oxo-1H-quinolin-3-yl)propanoic acid?
3-(6-bromo-2-methyl-4-oxo-1H-quinolin-3-yl)propanoic acid has a molecular weight of 310.15 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2-methyl-4-oxo-1H-quinolin-3-yl)propanoic acid is sourced from PubChem (CID 768511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).