2-(benzhydrylideneamino)-3-(6-chloro-2-oxo-1H-quinolin-3-yl)propanenitrile

C25H18ClN3O — CID 170631876

IUPAC2-(benzhydrylideneamino)-3-(6-chloro-2-oxo-1H-quinolin-3-yl)propanenitrile
SMILESN#CC(Cc1cc2cc(Cl)ccc2[nH]c1=O)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H18ClN3O/c26-21-11-12-23-19(14-21)13-20(25(30)29-23)15-22(16-27)28-24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,22H,15H2,(H,29,30)
InChIKeyYMINJARURFBGOV-UHFFFAOYSA-N
MW411.89 g/mol
LogP5.15
Rot. Bonds5

About 2-(benzhydrylideneamino)-3-(6-chloro-2-oxo-1H-quinolin-3-yl)propanenitrile

2-(benzhydrylideneamino)-3-(6-chloro-2-oxo-1H-quinolin-3-yl)propanenitrile (PubChem CID 170631876) has the molecular formula C25H18ClN3O and a molecular weight of 411.89 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-3-(6-chloro-2-oxo-1H-quinolin-3-yl)propanenitrile.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-3-(6-chloro-2-oxo-1H-quinolin-3-yl)propanenitrile
PubChem CID170631876
Molecular FormulaC25H18ClN3O
Molecular Weight411.89 g/mol
Exact Mass411.11
IUPAC Name2-(benzhydrylideneamino)-3-(6-chloro-2-oxo-1H-quinolin-3-yl)propanenitrile
SMILESN#CC(Cc1cc2cc(Cl)ccc2[nH]c1=O)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H18ClN3O/c26-21-11-12-23-19(14-21)13-20(25(30)29-23)15-22(16-27)28-24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,22H,15H2,(H,29,30)
InChIKeyYMINJARURFBGOV-UHFFFAOYSA-N
XLogP5.15
TPSA69.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(6-chloro-2-oxo-1H-quinolin-3-yl)propanamide
CID 170632452
6-chloro-3-(hydroxymethyl)-1H-quinolin-2-one;ethane;methane
CID 170632349
5-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-6-oxo-1H-pyridine-2-carbonitrile
CID 118955458
3-(4-aminobutyl)-6-chloro-1H-quinolin-2-one
CID 84634074
4-[[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]methyl]benzonitrile
CID 155527494
6-chloro-3-[(2-fluoroanilino)methyl]-1H-quinolin-2-one
CID 118955702
N-[(4-chlorophenyl)methyl]-N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 3193943
3-chloro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-methylbenzamide
CID 1242780
N-[1-cyano-2-(2-oxo-1H-quinolin-3-yl)ethyl]formamide
CID 170632306
6-chloro-3-(2-chlorophenyl)-1H-quinolin-2-one
CID 175986365
6-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-[methyl(2-methylpropyl)amino]pyridine-3-carbonitrile
CID 118956121
N-[(2S)-1-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
CID 134147472

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-3-(6-chloro-2-oxo-1H-quinolin-3-yl)propanenitrile?
The IUPAC name of 2-(benzhydrylideneamino)-3-(6-chloro-2-oxo-1H-quinolin-3-yl)propanenitrile (CID 170631876) is 2-(benzhydrylideneamino)-3-(6-chloro-2-oxo-1H-quinolin-3-yl)propanenitrile.
What is the SMILES notation for 2-(benzhydrylideneamino)-3-(6-chloro-2-oxo-1H-quinolin-3-yl)propanenitrile?
The canonical SMILES for 2-(benzhydrylideneamino)-3-(6-chloro-2-oxo-1H-quinolin-3-yl)propanenitrile is N#CC(Cc1cc2cc(Cl)ccc2[nH]c1=O)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylideneamino)-3-(6-chloro-2-oxo-1H-quinolin-3-yl)propanenitrile?
The InChIKey is YMINJARURFBGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O/c26-21-11-12-23-19(14-21)13-20(25(30)29-23)15-22(16-27)28-24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,22H,15H2,(H,29,30).
What are the key properties of 2-(benzhydrylideneamino)-3-(6-chloro-2-oxo-1H-quinolin-3-yl)propanenitrile?
2-(benzhydrylideneamino)-3-(6-chloro-2-oxo-1H-quinolin-3-yl)propanenitrile has a molecular weight of 411.89 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-3-(6-chloro-2-oxo-1H-quinolin-3-yl)propanenitrile is sourced from PubChem (CID 170631876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).