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

C13H15N3O — CID 115230866

IUPAC3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]propanenitrile
SMILESN#CCCNCc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C13H15N3O/c14-6-1-7-15-9-10-2-4-12-11(8-10)3-5-13(17)16-12/h2,4,8,15H,1,3,5,7,9H2,(H,16,17)
InChIKeyMFKJHDRYTSXXBW-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.57
Rot. Bonds4

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

3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]propanenitrile (PubChem CID 115230866) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]propanenitrile
PubChem CID115230866
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]propanenitrile
SMILESN#CCCNCc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C13H15N3O/c14-6-1-7-15-9-10-2-4-12-11(8-10)3-5-13(17)16-12/h2,4,8,15H,1,3,5,7,9H2,(H,16,17)
InChIKeyMFKJHDRYTSXXBW-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]acetonitrile
CID 115130975
6-[(sulfanylmethylamino)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 115227915
6-[(4-hydroxybutylamino)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 115217584
3-[methyl-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]amino]propanenitrile
CID 115230965
6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4-dihydro-1H-quinolin-2-one
CID 115120551
4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile
CID 115231431
6-[(propan-2-ylamino)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 82285548
2-amino-N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]acetamide
CID 82496063
6-[2-(methylamino)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 82282846
1-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]-3-propylurea
CID 110775002
5-[(2-hydroxyethylamino)methyl]-1,3-dihydroindol-2-one
CID 82470284
1-benzyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]urea
CID 110775001

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]propanenitrile?
The IUPAC name of 3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]propanenitrile (CID 115230866) is 3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]propanenitrile?
The canonical SMILES for 3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]propanenitrile is N#CCCNCc1ccc2c(c1)CCC(=O)N2.
What is the InChIKey of 3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]propanenitrile?
The InChIKey is MFKJHDRYTSXXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c14-6-1-7-15-9-10-2-4-12-11(8-10)3-5-13(17)16-12/h2,4,8,15H,1,3,5,7,9H2,(H,16,17).
What are the key properties of 3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]propanenitrile?
3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]propanenitrile has a molecular weight of 229.28 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]propanenitrile is sourced from PubChem (CID 115230866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).