3-[4-(2-cyanoethenyl)cyclohexyl]prop-2-enenitrile

C12H14N2 — CID 90757625

IUPAC3-[4-(2-cyanoethenyl)cyclohexyl]prop-2-enenitrile
SMILESN#CC=CC1CCC(C=CC#N)CC1
InChIInChI=1S/C12H14N2/c13-9-1-3-11-5-7-12(8-6-11)4-2-10-14/h1-4,11-12H,5-8H2
InChIKeyMBJYTNYCTTXFAR-UHFFFAOYSA-N
MW186.26 g/mol
LogP2.95
Rot. Bonds2

About 3-[4-(2-cyanoethenyl)cyclohexyl]prop-2-enenitrile

3-[4-(2-cyanoethenyl)cyclohexyl]prop-2-enenitrile (PubChem CID 90757625) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 3-[4-(2-cyanoethenyl)cyclohexyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(2-cyanoethenyl)cyclohexyl]prop-2-enenitrile
PubChem CID90757625
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name3-[4-(2-cyanoethenyl)cyclohexyl]prop-2-enenitrile
SMILESN#CC=CC1CCC(C=CC#N)CC1
InChIInChI=1S/C12H14N2/c13-9-1-3-11-5-7-12(8-6-11)4-2-10-14/h1-4,11-12H,5-8H2
InChIKeyMBJYTNYCTTXFAR-UHFFFAOYSA-N
XLogP2.95
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-(2-cyanoethenyl)cyclohexyl]prop-2-enenitrile 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 3-[4-(2-cyanoethenyl)cyclohexyl]prop-2-enenitrile?
The IUPAC name of 3-[4-(2-cyanoethenyl)cyclohexyl]prop-2-enenitrile (CID 90757625) is 3-[4-(2-cyanoethenyl)cyclohexyl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-(2-cyanoethenyl)cyclohexyl]prop-2-enenitrile?
The canonical SMILES for 3-[4-(2-cyanoethenyl)cyclohexyl]prop-2-enenitrile is N#CC=CC1CCC(C=CC#N)CC1.
What is the InChIKey of 3-[4-(2-cyanoethenyl)cyclohexyl]prop-2-enenitrile?
The InChIKey is MBJYTNYCTTXFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c13-9-1-3-11-5-7-12(8-6-11)4-2-10-14/h1-4,11-12H,5-8H2.
What are the key properties of 3-[4-(2-cyanoethenyl)cyclohexyl]prop-2-enenitrile?
3-[4-(2-cyanoethenyl)cyclohexyl]prop-2-enenitrile has a molecular weight of 186.26 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyanoethenyl)cyclohexyl]prop-2-enenitrile is sourced from PubChem (CID 90757625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).