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

C12H13N3O — CID 115130975

IUPAC2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]acetonitrile
SMILESN#CCNCc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C12H13N3O/c13-5-6-14-8-9-1-3-11-10(7-9)2-4-12(16)15-11/h1,3,7,14H,2,4,6,8H2,(H,15,16)
InChIKeyWDFNFOHZKUWEGM-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.18
Rot. Bonds3

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

2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]acetonitrile (PubChem CID 115130975) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]acetonitrile
PubChem CID115130975
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]acetonitrile
SMILESN#CCNCc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C12H13N3O/c13-5-6-14-8-9-1-3-11-10(7-9)2-4-12(16)15-11/h1,3,7,14H,2,4,6,8H2,(H,15,16)
InChIKeyWDFNFOHZKUWEGM-UHFFFAOYSA-N
XLogP1.18
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]propanenitrile
CID 115230866
6-[(sulfanylmethylamino)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 115227915
6-[(propan-2-ylamino)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 82285548
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
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
2-cyano-N-methyl-N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]acetamide
CID 115173172
2-amino-N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]acetamide
CID 82496063
1-benzyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]urea
CID 110775001
N'-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]oxamide
CID 115191821

Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]acetonitrile?
The IUPAC name of 2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]acetonitrile (CID 115130975) is 2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]acetonitrile.
What is the SMILES notation for 2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]acetonitrile?
The canonical SMILES for 2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]acetonitrile is N#CCNCc1ccc2c(c1)CCC(=O)N2.
What is the InChIKey of 2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]acetonitrile?
The InChIKey is WDFNFOHZKUWEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c13-5-6-14-8-9-1-3-11-10(7-9)2-4-12(16)15-11/h1,3,7,14H,2,4,6,8H2,(H,15,16).
What are the key properties of 2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]acetonitrile?
2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]acetonitrile has a molecular weight of 215.26 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]acetonitrile is sourced from PubChem (CID 115130975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).