4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile

C16H8Cl2N2 — CID 139674424

IUPAC4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile
SMILESN#Cc1ccc(C(Cl)=C(Cl)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H8Cl2N2/c17-15(13-5-1-11(9-19)2-6-13)16(18)14-7-3-12(10-20)4-8-14/h1-8H
InChIKeyMSCDUIBYJCEMIN-UHFFFAOYSA-N
MW299.16 g/mol
LogP4.73
Rot. Bonds2

About 4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile

4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile (PubChem CID 139674424) has the molecular formula C16H8Cl2N2 and a molecular weight of 299.16 g/mol. Its IUPAC name is 4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile
PubChem CID139674424
Molecular FormulaC16H8Cl2N2
Molecular Weight299.16 g/mol
Exact Mass298.01
IUPAC Name4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile
SMILESN#Cc1ccc(C(Cl)=C(Cl)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H8Cl2N2/c17-15(13-5-1-11(9-19)2-6-13)16(18)14-7-3-12(10-20)4-8-14/h1-8H
InChIKeyMSCDUIBYJCEMIN-UHFFFAOYSA-N
XLogP4.73
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1-chloro-2-methylprop-1-enyl)benzonitrile
CID 142971985
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[(E)-1-chloro-3-oxoprop-1-enyl]benzonitrile
CID 35767375
4-[(E)-C-cyano-N-hydroxycarbonimidoyl]benzonitrile
CID 88662999
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
4-[1-(4-chlorophenyl)ethenyl]benzonitrile
CID 54481297
4-[(Z)-1-amino-2-cyanoethenyl]benzonitrile
CID 118357400
4-cyanobenzenecarbodithioic acid
CID 22103916
4-cyanobenzoyl bromide
CID 22321969
4-[(Z)-1-chloro-3-hydroxybut-1-enyl]benzonitrile
CID 10846012
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
4-hydroxybenzonitrile
CID 53435365

Frequently Asked Questions

What is the IUPAC name of 4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile?
The IUPAC name of 4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile (CID 139674424) is 4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile.
What is the SMILES notation for 4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile?
The canonical SMILES for 4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile is N#Cc1ccc(C(Cl)=C(Cl)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile?
The InChIKey is MSCDUIBYJCEMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2N2/c17-15(13-5-1-11(9-19)2-6-13)16(18)14-7-3-12(10-20)4-8-14/h1-8H.
What are the key properties of 4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile?
4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile has a molecular weight of 299.16 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile is sourced from PubChem (CID 139674424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).