3-butanoyl-4-oxo-1H-quinoline-8-carbonitrile

C14H12N2O2 — CID 164662856

IUPAC3-butanoyl-4-oxo-1H-quinoline-8-carbonitrile
SMILESCCCC(=O)c1c[nH]c2c(C#N)cccc2c1=O
InChIInChI=1S/C14H12N2O2/c1-2-4-12(17)11-8-16-13-9(7-15)5-3-6-10(13)14(11)18/h3,5-6,8H,2,4H2,1H3,(H,16,18)
InChIKeyTUHJXXOSFMLJQM-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.38
Rot. Bonds3

About 3-butanoyl-4-oxo-1H-quinoline-8-carbonitrile

3-butanoyl-4-oxo-1H-quinoline-8-carbonitrile (PubChem CID 164662856) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-butanoyl-4-oxo-1H-quinoline-8-carbonitrile.

Molecular Properties

Compound Name3-butanoyl-4-oxo-1H-quinoline-8-carbonitrile
PubChem CID164662856
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name3-butanoyl-4-oxo-1H-quinoline-8-carbonitrile
SMILESCCCC(=O)c1c[nH]c2c(C#N)cccc2c1=O
InChIInChI=1S/C14H12N2O2/c1-2-4-12(17)11-8-16-13-9(7-15)5-3-6-10(13)14(11)18/h3,5-6,8H,2,4H2,1H3,(H,16,18)
InChIKeyTUHJXXOSFMLJQM-UHFFFAOYSA-N
XLogP2.38
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-butanoyl-4-oxo-1H-quinoline-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-cyano-4-oxo-1H-quinoline-3-carbohydrazide
CID 53264499
3-(2-methylpropanoyl)-1H-indole-7-carbonitrile
CID 83885759
3-butanoyl-8-(1,3-dioxolan-4-yl)-1H-quinolin-4-one
CID 10379301
1-(7-bromo-1H-indol-3-yl)butan-1-one
CID 175665969
8-methyl-N-octan-2-yl-4-oxo-1H-quinoline-3-carboxamide
CID 166326762
8-iodo-4-oxo-1H-quinoline-3-carbonitrile
CID 28978423
3-(1-ethyl-6-oxopyridazin-3-yl)-1H-indole-7-carbonitrile
CID 165172486
4-oxo-1H-benzo[h]quinoline-3-carbonitrile
CID 24695119
1-(7-ethyl-1H-indol-3-yl)octan-1-one
CID 43339303
methyl 2-(7-cyano-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
CID 147153796
ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate
CID 13121315
2-octanoylbenzonitrile
CID 141041732

Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-4-oxo-1H-quinoline-8-carbonitrile?
The IUPAC name of 3-butanoyl-4-oxo-1H-quinoline-8-carbonitrile (CID 164662856) is 3-butanoyl-4-oxo-1H-quinoline-8-carbonitrile.
What is the SMILES notation for 3-butanoyl-4-oxo-1H-quinoline-8-carbonitrile?
The canonical SMILES for 3-butanoyl-4-oxo-1H-quinoline-8-carbonitrile is CCCC(=O)c1c[nH]c2c(C#N)cccc2c1=O.
What is the InChIKey of 3-butanoyl-4-oxo-1H-quinoline-8-carbonitrile?
The InChIKey is TUHJXXOSFMLJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c1-2-4-12(17)11-8-16-13-9(7-15)5-3-6-10(13)14(11)18/h3,5-6,8H,2,4H2,1H3,(H,16,18).
What are the key properties of 3-butanoyl-4-oxo-1H-quinoline-8-carbonitrile?
3-butanoyl-4-oxo-1H-quinoline-8-carbonitrile has a molecular weight of 240.26 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-4-oxo-1H-quinoline-8-carbonitrile is sourced from PubChem (CID 164662856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).