2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile

C14H9ClN4 — CID 23689365

IUPAC2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile
SMILESN#CC(C#N)=CC1=C(Cl)/C(=C/C(C#N)C#N)CCC1
InChIInChI=1S/C14H9ClN4/c15-14-12(4-10(6-16)7-17)2-1-3-13(14)5-11(8-18)9-19/h4-5,10H,1-3H2/b12-4+
InChIKeyJPWIIOVTVOJVPK-UUILKARUSA-N
MW268.71 g/mol
LogP3.23
Rot. Bonds2

About 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile

2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile (PubChem CID 23689365) has the molecular formula C14H9ClN4 and a molecular weight of 268.71 g/mol. Its IUPAC name is 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile
PubChem CID23689365
Molecular FormulaC14H9ClN4
Molecular Weight268.71 g/mol
Exact Mass268.05
IUPAC Name2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile
SMILESN#CC(C#N)=CC1=C(Cl)/C(=C/C(C#N)C#N)CCC1
InChIInChI=1S/C14H9ClN4/c15-14-12(4-10(6-16)7-17)2-1-3-13(14)5-11(8-18)9-19/h4-5,10H,1-3H2/b12-4+
InChIKeyJPWIIOVTVOJVPK-UUILKARUSA-N
XLogP3.23
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.71
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile?
The IUPAC name of 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile (CID 23689365) is 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile.
What is the SMILES notation for 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile?
The canonical SMILES for 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile is N#CC(C#N)=CC1=C(Cl)/C(=C/C(C#N)C#N)CCC1.
What is the InChIKey of 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile?
The InChIKey is JPWIIOVTVOJVPK-UUILKARUSA-N. The full InChI is InChI=1S/C14H9ClN4/c15-14-12(4-10(6-16)7-17)2-1-3-13(14)5-11(8-18)9-19/h4-5,10H,1-3H2/b12-4+.
What are the key properties of 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile?
2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile has a molecular weight of 268.71 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile is sourced from PubChem (CID 23689365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).