4-[[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]methyl]benzonitrile

C18H14ClN3O — CID 155527494

IUPAC4-[[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCc2cc3cc(Cl)ccc3[nH]c2=O)cc1
InChIInChI=1S/C18H14ClN3O/c19-16-5-6-17-14(8-16)7-15(18(23)22-17)11-21-10-13-3-1-12(9-20)2-4-13/h1-8,21H,10-11H2,(H,22,23)
InChIKeyWIGFDXUEGMOYFS-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.34
Rot. Bonds4

About 4-[[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]methyl]benzonitrile

4-[[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]methyl]benzonitrile (PubChem CID 155527494) has the molecular formula C18H14ClN3O and a molecular weight of 323.78 g/mol. Its IUPAC name is 4-[[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]methyl]benzonitrile
PubChem CID155527494
Molecular FormulaC18H14ClN3O
Molecular Weight323.78 g/mol
Exact Mass323.08
IUPAC Name4-[[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCc2cc3cc(Cl)ccc3[nH]c2=O)cc1
InChIInChI=1S/C18H14ClN3O/c19-16-5-6-17-14(8-16)7-15(18(23)22-17)11-21-10-13-3-1-12(9-20)2-4-13/h1-8,21H,10-11H2,(H,22,23)
InChIKeyWIGFDXUEGMOYFS-UHFFFAOYSA-N
XLogP3.34
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(4-chlorophenyl)methylamino]methyl]-6-methoxy-1H-quinolin-2-one
CID 18525193
5-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-6-oxo-1H-pyridine-2-carbonitrile
CID 118955458
6-chloro-3-[(2-fluoroanilino)methyl]-1H-quinolin-2-one
CID 118955702
3-[(benzylamino)methyl]-7-chloro-6-methyl-1H-quinolin-2-one
CID 18524471
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile
CID 60918995
5-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 122637274
3-(4-aminobutyl)-6-chloro-1H-quinolin-2-one
CID 84634074
6-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-[methyl(2-methylpropyl)amino]pyridine-3-carbonitrile
CID 118956121
6-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one
CID 122637449
4-[[(8-chloro-1-methyl-2-oxo-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile
CID 169147481
6-chloro-3-[(1H-indazol-6-ylamino)methyl]-1H-quinolin-2-one
CID 122637226

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]methyl]benzonitrile (CID 155527494) is 4-[[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]methyl]benzonitrile is N#Cc1ccc(CNCc2cc3cc(Cl)ccc3[nH]c2=O)cc1.
What is the InChIKey of 4-[[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]methyl]benzonitrile?
The InChIKey is WIGFDXUEGMOYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O/c19-16-5-6-17-14(8-16)7-15(18(23)22-17)11-21-10-13-3-1-12(9-20)2-4-13/h1-8,21H,10-11H2,(H,22,23).
What are the key properties of 4-[[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]methyl]benzonitrile?
4-[[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]methyl]benzonitrile has a molecular weight of 323.78 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 155527494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).