4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile

C13H15N3O — CID 115231431

IUPAC4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile
SMILESN#CCCCNc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C13H15N3O/c14-7-1-2-8-15-11-4-5-12-10(9-11)3-6-13(17)16-12/h4-5,9,15H,1-3,6,8H2,(H,16,17)
InChIKeyOOKHSABCLHYYIH-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.29
Rot. Bonds4

About 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile

4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile (PubChem CID 115231431) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile.

Molecular Properties

Compound Name4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile
PubChem CID115231431
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile
SMILESN#CCCCNc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C13H15N3O/c14-7-1-2-8-15-11-4-5-12-10(9-11)3-6-13(17)16-12/h4-5,9,15H,1-3,6,8H2,(H,16,17)
InChIKeyOOKHSABCLHYYIH-UHFFFAOYSA-N
XLogP2.29
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile 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

6-(3-methylbutylamino)-3,4-dihydro-1H-quinolin-2-one
CID 43737958
6-[(4-amino-4-methylpentyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 115205137
3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]propanenitrile
CID 115230866
tert-butyl N-[3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]propyl]carbamate
CID 103821832
6-(cyclopropylmethylamino)-3,4-dihydro-1H-quinolin-2-one
CID 43738023
6-(2,3-diaminopropylamino)-3,4-dihydro-1H-quinolin-2-one
CID 115119383
4-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile
CID 115231559
2-[(2-oxo-1,3-dihydroindol-5-yl)amino]acetonitrile
CID 115130733
6-(cyclopentylmethylamino)-3,4-dihydro-1H-quinolin-2-one
CID 62071402
tert-butyl N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]ethyl]carbamate
CID 103817909
ethane;6-(methylamino)-3,4-dihydro-1H-quinolin-2-one
CID 142404052
3-hydroxy-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid
CID 115122854

Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile?
The IUPAC name of 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile (CID 115231431) is 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile.
What is the SMILES notation for 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile?
The canonical SMILES for 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile is N#CCCCNc1ccc2c(c1)CCC(=O)N2.
What is the InChIKey of 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile?
The InChIKey is OOKHSABCLHYYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c14-7-1-2-8-15-11-4-5-12-10(9-11)3-6-13(17)16-12/h4-5,9,15H,1-3,6,8H2,(H,16,17).
What are the key properties of 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile?
4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile has a molecular weight of 229.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile is sourced from PubChem (CID 115231431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).