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

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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).