2-[4-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]phenyl]acetonitrile

C17H17N3O — CID 81107572

IUPAC2-[4-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(NC2CCCc3[nH]c(=O)ccc32)cc1
InChIInChI=1S/C17H17N3O/c18-11-10-12-4-6-13(7-5-12)19-15-2-1-3-16-14(15)8-9-17(21)20-16/h4-9,15,19H,1-3,10H2,(H,20,21)
InChIKeyBTPVJMBUYYEKBY-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.93
Rot. Bonds3

About 2-[4-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]phenyl]acetonitrile

2-[4-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]phenyl]acetonitrile (PubChem CID 81107572) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[4-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]phenyl]acetonitrile
PubChem CID81107572
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-[4-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(NC2CCCc3[nH]c(=O)ccc32)cc1
InChIInChI=1S/C17H17N3O/c18-11-10-12-4-6-13(7-5-12)19-15-2-1-3-16-14(15)8-9-17(21)20-16/h4-9,15,19H,1-3,10H2,(H,20,21)
InChIKeyBTPVJMBUYYEKBY-UHFFFAOYSA-N
XLogP2.93
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]phenyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]phenyl]acetonitrile (CID 81107572) is 2-[4-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]phenyl]acetonitrile is N#CCc1ccc(NC2CCCc3[nH]c(=O)ccc32)cc1.
What is the InChIKey of 2-[4-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]phenyl]acetonitrile?
The InChIKey is BTPVJMBUYYEKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c18-11-10-12-4-6-13(7-5-12)19-15-2-1-3-16-14(15)8-9-17(21)20-16/h4-9,15,19H,1-3,10H2,(H,20,21).
What are the key properties of 2-[4-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]phenyl]acetonitrile?
2-[4-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]phenyl]acetonitrile has a molecular weight of 279.34 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]phenyl]acetonitrile is sourced from PubChem (CID 81107572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).