4-[[3-chloro-4-[(4-cyanophenyl)methylideneamino]phenyl]iminomethyl]benzonitrile

C22H13ClN4 — CID 1377556

IUPAC4-[[3-chloro-4-[(4-cyanophenyl)methylideneamino]phenyl]iminomethyl]benzonitrile
SMILESN#Cc1ccc(/C=N/c2ccc(/N=C/c3ccc(C#N)cc3)c(Cl)c2)cc1
InChIInChI=1S/C22H13ClN4/c23-21-11-20(26-14-18-5-1-16(12-24)2-6-18)9-10-22(21)27-15-19-7-3-17(13-25)4-8-19/h1-11,14-15H/b26-14+,27-15+
InChIKeyWWTBAWUIPPQNBP-CIOBDNPFSA-N
MW368.83 g/mol
LogP5.58
Rot. Bonds4

About 4-[[3-chloro-4-[(4-cyanophenyl)methylideneamino]phenyl]iminomethyl]benzonitrile

4-[[3-chloro-4-[(4-cyanophenyl)methylideneamino]phenyl]iminomethyl]benzonitrile (PubChem CID 1377556) has the molecular formula C22H13ClN4 and a molecular weight of 368.83 g/mol. Its IUPAC name is 4-[[3-chloro-4-[(4-cyanophenyl)methylideneamino]phenyl]iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-chloro-4-[(4-cyanophenyl)methylideneamino]phenyl]iminomethyl]benzonitrile
PubChem CID1377556
Molecular FormulaC22H13ClN4
Molecular Weight368.83 g/mol
Exact Mass368.08
IUPAC Name4-[[3-chloro-4-[(4-cyanophenyl)methylideneamino]phenyl]iminomethyl]benzonitrile
SMILESN#Cc1ccc(/C=N/c2ccc(/N=C/c3ccc(C#N)cc3)c(Cl)c2)cc1
InChIInChI=1S/C22H13ClN4/c23-21-11-20(26-14-18-5-1-16(12-24)2-6-18)9-10-22(21)27-15-19-7-3-17(13-25)4-8-19/h1-11,14-15H/b26-14+,27-15+
InChIKeyWWTBAWUIPPQNBP-CIOBDNPFSA-N
XLogP5.58
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.83
LogP ≤ 55.58
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
N-(4-Methylbenzylidene)-3-chloroaniline
CID 525712
4,4'-{benzene-1,4-diylbis[(E)methylylidenenitrilo]}dibenzonitrile
CID 794690
(4-Chloro-benzylidene)-(4-phenylazo-phenyl)-amine
CID 5121481
N,N'-(1,4-Phenylenedimethylidyne)bis(3-chloroaniline)
CID 317485
N-(4-chlorophenyl)-1-[4-[(4-chlorophenyl)iminomethyl]phenyl]methanimine
CID 317484
N,N'-(1,4-Phenylenedimethylidyne)bis(3,4-dichloroaniline)
CID 286725
p-chloro-N-(p-cyanobenzylidene)aniline
CID 730501
N-(2-chlorophenyl)-1-[4-[(2-chlorophenyl)iminomethyl]phenyl]methanimine
CID 317649
2,5-Dichloro-N-(4-methylbenzylidene)aniline
CID 962148
N-(2-Chlorobenzylidene)-4-cyanoaniline
CID 3629787
4-[(4-Amino-3-chlorophenyl)iminomethyl]benzonitrile
CID 792730

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-[(4-cyanophenyl)methylideneamino]phenyl]iminomethyl]benzonitrile?
The IUPAC name of 4-[[3-chloro-4-[(4-cyanophenyl)methylideneamino]phenyl]iminomethyl]benzonitrile (CID 1377556) is 4-[[3-chloro-4-[(4-cyanophenyl)methylideneamino]phenyl]iminomethyl]benzonitrile.
What is the SMILES notation for 4-[[3-chloro-4-[(4-cyanophenyl)methylideneamino]phenyl]iminomethyl]benzonitrile?
The canonical SMILES for 4-[[3-chloro-4-[(4-cyanophenyl)methylideneamino]phenyl]iminomethyl]benzonitrile is N#Cc1ccc(/C=N/c2ccc(/N=C/c3ccc(C#N)cc3)c(Cl)c2)cc1.
What is the InChIKey of 4-[[3-chloro-4-[(4-cyanophenyl)methylideneamino]phenyl]iminomethyl]benzonitrile?
The InChIKey is WWTBAWUIPPQNBP-CIOBDNPFSA-N. The full InChI is InChI=1S/C22H13ClN4/c23-21-11-20(26-14-18-5-1-16(12-24)2-6-18)9-10-22(21)27-15-19-7-3-17(13-25)4-8-19/h1-11,14-15H/b26-14+,27-15+.
What are the key properties of 4-[[3-chloro-4-[(4-cyanophenyl)methylideneamino]phenyl]iminomethyl]benzonitrile?
4-[[3-chloro-4-[(4-cyanophenyl)methylideneamino]phenyl]iminomethyl]benzonitrile has a molecular weight of 368.83 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-[(4-cyanophenyl)methylideneamino]phenyl]iminomethyl]benzonitrile is sourced from PubChem (CID 1377556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).