2-[(4-chlorophenyl)methylideneamino]benzonitrile

C28H18Cl2N4 — CID 139146829

IUPAC2-[(4-chlorophenyl)methylideneamino]benzonitrile
SMILESN#Cc1ccccc1/N=C/c1ccc(Cl)cc1.N#Cc1ccccc1/N=C/c1ccc(Cl)cc1
InChIInChI=1S/2C14H9ClN2/c2*15-13-7-5-11(6-8-13)10-17-14-4-2-1-3-12(14)9-16/h2*1-8,10H/b2*17-10+
InChIKeyIUDAPXICHJYPHV-OOMYKBSDSA-N
MW481.39 g/mol
LogP7.92
Rot. Bonds4

About 2-[(4-chlorophenyl)methylideneamino]benzonitrile

2-[(4-chlorophenyl)methylideneamino]benzonitrile (PubChem CID 139146829) has the molecular formula C28H18Cl2N4 and a molecular weight of 481.39 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylideneamino]benzonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylideneamino]benzonitrile
PubChem CID139146829
Molecular FormulaC28H18Cl2N4
Molecular Weight481.39 g/mol
Exact Mass480.09
IUPAC Name2-[(4-chlorophenyl)methylideneamino]benzonitrile
SMILESN#Cc1ccccc1/N=C/c1ccc(Cl)cc1.N#Cc1ccccc1/N=C/c1ccc(Cl)cc1
InChIInChI=1S/2C14H9ClN2/c2*15-13-7-5-11(6-8-13)10-17-14-4-2-1-3-12(14)9-16/h2*1-8,10H/b2*17-10+
InChIKeyIUDAPXICHJYPHV-OOMYKBSDSA-N
XLogP7.92
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Bis(4-chlorobenzylidene)-1,4-phenylenediamine
CID 328193
(4-Chloro-benzylidene)-(4-phenylazo-phenyl)-amine
CID 5121481
N-(4-Chlorobenzylidene)-O-toluidine
CID 3283907
2-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-chlorobenzonitrile
CID 2383426
N,N'-Bis(4-chlorobenzylidene)benzidine
CID 634695
N,N'-Bis((4-chlorophenyl)methylene)-6,12-diphenyldibenzo(b,f)(1,5)diazocine-2,8-diamine
CID 3076114
4,4'-Dithiobis(N-(4-chlorobenzylidene)aniline)
CID 386009
1-(4-chlorophenyl)-N-[4-[2-[4-[(4-chlorophenyl)methylideneamino]phenyl]ethyl]phenyl]methanimine
CID 11305634
N,N'-(Methylenebis(2-fluoro-4,1-phenylene))bis(1-(4-chlorophenyl)methanimine)
CID 177256723
6,12-Bis(4-chlorophenyl)benzo[c][1,5]benzodiazocine
CID 13302472
(3Z)-2-(4-chlorophenyl)-3-[(4-fluorophenyl)methylidene]-1,4-benzodiazepine
CID 56926755
N,4-Phenylenedimethylidyne)bis[3-chloro-2-methylbenzenamine]
CID 317863

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylideneamino]benzonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylideneamino]benzonitrile (CID 139146829) is 2-[(4-chlorophenyl)methylideneamino]benzonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylideneamino]benzonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylideneamino]benzonitrile is N#Cc1ccccc1/N=C/c1ccc(Cl)cc1.N#Cc1ccccc1/N=C/c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylideneamino]benzonitrile?
The InChIKey is IUDAPXICHJYPHV-OOMYKBSDSA-N. The full InChI is InChI=1S/2C14H9ClN2/c2*15-13-7-5-11(6-8-13)10-17-14-4-2-1-3-12(14)9-16/h2*1-8,10H/b2*17-10+.
What are the key properties of 2-[(4-chlorophenyl)methylideneamino]benzonitrile?
2-[(4-chlorophenyl)methylideneamino]benzonitrile has a molecular weight of 481.39 g/mol, XLogP of 7.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylideneamino]benzonitrile is sourced from PubChem (CID 139146829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).