3-cyclohex-2-en-1-ylbenzene-1,2-dicarbonitrile

C14H12N2 — CID 135044658

IUPAC3-cyclohex-2-en-1-ylbenzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(C2C=CCCC2)c1C#N
InChIInChI=1S/C14H12N2/c15-9-12-7-4-8-13(14(12)10-16)11-5-2-1-3-6-11/h2,4-5,7-8,11H,1,3,6H2
InChIKeyAWUAASKSEKHQIV-UHFFFAOYSA-N
MW208.26 g/mol
LogP3.25
Rot. Bonds1

About 3-cyclohex-2-en-1-ylbenzene-1,2-dicarbonitrile

3-cyclohex-2-en-1-ylbenzene-1,2-dicarbonitrile (PubChem CID 135044658) has the molecular formula C14H12N2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-cyclohex-2-en-1-ylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-cyclohex-2-en-1-ylbenzene-1,2-dicarbonitrile
PubChem CID135044658
Molecular FormulaC14H12N2
Molecular Weight208.26 g/mol
Exact Mass208.10
IUPAC Name3-cyclohex-2-en-1-ylbenzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(C2C=CCCC2)c1C#N
InChIInChI=1S/C14H12N2/c15-9-12-7-4-8-13(14(12)10-16)11-5-2-1-3-6-11/h2,4-5,7-8,11H,1,3,6H2
InChIKeyAWUAASKSEKHQIV-UHFFFAOYSA-N
XLogP3.25
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohex-2-en-1-ylbenzene-1,2-dicarbonitrile?
The IUPAC name of 3-cyclohex-2-en-1-ylbenzene-1,2-dicarbonitrile (CID 135044658) is 3-cyclohex-2-en-1-ylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-cyclohex-2-en-1-ylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 3-cyclohex-2-en-1-ylbenzene-1,2-dicarbonitrile is N#Cc1cccc(C2C=CCCC2)c1C#N.
What is the InChIKey of 3-cyclohex-2-en-1-ylbenzene-1,2-dicarbonitrile?
The InChIKey is AWUAASKSEKHQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2/c15-9-12-7-4-8-13(14(12)10-16)11-5-2-1-3-6-11/h2,4-5,7-8,11H,1,3,6H2.
What are the key properties of 3-cyclohex-2-en-1-ylbenzene-1,2-dicarbonitrile?
3-cyclohex-2-en-1-ylbenzene-1,2-dicarbonitrile has a molecular weight of 208.26 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohex-2-en-1-ylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 135044658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).