6-acetyl-4-oxo-1H-quinoline-3-carboxylate

C12H8NO4- — CID 4276311

IUPAC6-acetyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCC(=O)c1ccc2[nH]cc(C(=O)[O-])c(=O)c2c1
InChIInChI=1S/C12H9NO4/c1-6(14)7-2-3-10-8(4-7)11(15)9(5-13-10)12(16)17/h2-5H,1H3,(H,13,15)(H,16,17)/p-1
InChIKeyCLQPPQKOHRGIFH-UHFFFAOYSA-M
MW230.20 g/mol
LogP0.09
Rot. Bonds2

About 6-acetyl-4-oxo-1H-quinoline-3-carboxylate

6-acetyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 4276311) has the molecular formula C12H8NO4- and a molecular weight of 230.20 g/mol. Its IUPAC name is 6-acetyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name6-acetyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID4276311
Molecular FormulaC12H8NO4-
Molecular Weight230.20 g/mol
Exact Mass230.05
IUPAC Name6-acetyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCC(=O)c1ccc2[nH]cc(C(=O)[O-])c(=O)c2c1
InChIInChI=1S/C12H9NO4/c1-6(14)7-2-3-10-8(4-7)11(15)9(5-13-10)12(16)17/h2-5H,1H3,(H,13,15)(H,16,17)/p-1
InChIKeyCLQPPQKOHRGIFH-UHFFFAOYSA-M
XLogP0.09
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.20
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-6-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 7062046
6,7-difluoro-4-oxo-1H-quinoline-3-carboxylate
CID 7017062
N-(4-acetylphenyl)-6-fluoro-4-oxo-1H-quinoline-3-carboxamide
CID 39849741
6-[benzyl(methyl)sulfamoyl]-4-oxo-1H-quinoline-3-carboxylate
CID 4050234
6-[methyl-(2-methylphenyl)sulfamoyl]-4-oxo-1H-quinoline-3-carboxylate
CID 4121031
5-amino-1H-indole-3-carboxylate
CID 36690512
6-chloro-3-(4-methylbenzoyl)-1H-quinolin-4-one
CID 22423707
2-(5-acetyl-1H-indol-3-yl)acetonitrile
CID 119094542
6-(cyclohexylsulfamoyl)-4-oxo-1H-quinoline-3-carboxylate
CID 5061749
6-chloro-3-(4-fluorobenzoyl)-1H-quinolin-4-one
CID 22423715
1-[5-(dimethylamino)-1H-indol-3-yl]ethanone
CID 82397112
6-bromo-4-oxo-1H-quinoline-3-carbonyl chloride
CID 172682995

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of 6-acetyl-4-oxo-1H-quinoline-3-carboxylate (CID 4276311) is 6-acetyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for 6-acetyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for 6-acetyl-4-oxo-1H-quinoline-3-carboxylate is CC(=O)c1ccc2[nH]cc(C(=O)[O-])c(=O)c2c1.
What is the InChIKey of 6-acetyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is CLQPPQKOHRGIFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9NO4/c1-6(14)7-2-3-10-8(4-7)11(15)9(5-13-10)12(16)17/h2-5H,1H3,(H,13,15)(H,16,17)/p-1.
What are the key properties of 6-acetyl-4-oxo-1H-quinoline-3-carboxylate?
6-acetyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 230.20 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4276311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).