3-[2-(4-chlorophenyl)-1-cyanoethenyl]benzonitrile

C16H9ClN2 — CID 3913504

IUPAC3-[2-(4-chlorophenyl)-1-cyanoethenyl]benzonitrile
SMILESN#CC(=Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C16H9ClN2/c17-16-6-4-12(5-7-16)8-15(11-19)14-3-1-2-13(9-14)10-18/h1-9H
InChIKeyFAYKKFPLFADQQJ-UHFFFAOYSA-N
MW264.72 g/mol
LogP4.28
Rot. Bonds2

About 3-[2-(4-chlorophenyl)-1-cyanoethenyl]benzonitrile

3-[2-(4-chlorophenyl)-1-cyanoethenyl]benzonitrile (PubChem CID 3913504) has the molecular formula C16H9ClN2 and a molecular weight of 264.72 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-1-cyanoethenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-1-cyanoethenyl]benzonitrile
PubChem CID3913504
Molecular FormulaC16H9ClN2
Molecular Weight264.72 g/mol
Exact Mass264.05
IUPAC Name3-[2-(4-chlorophenyl)-1-cyanoethenyl]benzonitrile
SMILESN#CC(=Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C16H9ClN2/c17-16-6-4-12(5-7-16)8-15(11-19)14-3-1-2-13(9-14)10-18/h1-9H
InChIKeyFAYKKFPLFADQQJ-UHFFFAOYSA-N
XLogP4.28
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-2-(3-hydroxyphenyl)prop-2-enenitrile
CID 66746876
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]benzonitrile
CID 6240680
(E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile
CID 696997
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile
CID 52643863
(Z)-3-(4-chlorophenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 132529295
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2,2,2-trichloroacetate
CID 39114006
3-[(Z)-1-cyano-2-(2-methoxyphenyl)ethenyl]benzonitrile
CID 2243607
2-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 696764
2-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
CID 912015
(E)-2-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 124582758
3-[1-cyano-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]benzonitrile
CID 4304437

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-1-cyanoethenyl]benzonitrile?
The IUPAC name of 3-[2-(4-chlorophenyl)-1-cyanoethenyl]benzonitrile (CID 3913504) is 3-[2-(4-chlorophenyl)-1-cyanoethenyl]benzonitrile.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-1-cyanoethenyl]benzonitrile?
The canonical SMILES for 3-[2-(4-chlorophenyl)-1-cyanoethenyl]benzonitrile is N#CC(=Cc1ccc(Cl)cc1)c1cccc(C#N)c1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-1-cyanoethenyl]benzonitrile?
The InChIKey is FAYKKFPLFADQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2/c17-16-6-4-12(5-7-16)8-15(11-19)14-3-1-2-13(9-14)10-18/h1-9H.
What are the key properties of 3-[2-(4-chlorophenyl)-1-cyanoethenyl]benzonitrile?
3-[2-(4-chlorophenyl)-1-cyanoethenyl]benzonitrile has a molecular weight of 264.72 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-1-cyanoethenyl]benzonitrile is sourced from PubChem (CID 3913504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).