4-butyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C14H18N2O — CID 23796593

IUPAC4-butyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCCCCc1c2c([nH]c(=O)c1C#N)CCCC2
InChIInChI=1S/C14H18N2O/c1-2-3-6-10-11-7-4-5-8-13(11)16-14(17)12(10)9-15/h2-8H2,1H3,(H,16,17)
InChIKeyKNFXKTPXPYNMTG-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.47
Rot. Bonds3

About 4-butyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

4-butyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 23796593) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-butyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-butyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID23796593
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name4-butyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCCCCc1c2c([nH]c(=O)c1C#N)CCCC2
InChIInChI=1S/C14H18N2O/c1-2-3-6-10-11-7-4-5-8-13(11)16-14(17)12(10)9-15/h2-8H2,1H3,(H,16,17)
InChIKeyKNFXKTPXPYNMTG-UHFFFAOYSA-N
XLogP2.47
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 4-butyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 23796593) is 4-butyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-butyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 4-butyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is CCCCc1c2c([nH]c(=O)c1C#N)CCCC2.
What is the InChIKey of 4-butyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is KNFXKTPXPYNMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-2-3-6-10-11-7-4-5-8-13(11)16-14(17)12(10)9-15/h2-8H2,1H3,(H,16,17).
What are the key properties of 4-butyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
4-butyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 23796593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).