2-(5,5-dimethylcyclohex-2-en-1-ylidene)propanedinitrile

C11H12N2 — CID 12722639

IUPAC2-(5,5-dimethylcyclohex-2-en-1-ylidene)propanedinitrile
SMILESCC1(C)CC=CC(=C(C#N)C#N)C1
InChIInChI=1S/C11H12N2/c1-11(2)5-3-4-9(6-11)10(7-12)8-13/h3-4H,5-6H2,1-2H3
InChIKeyIUTKNERGJDQDJC-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.71
Rot. Bonds

About 2-(5,5-dimethylcyclohex-2-en-1-ylidene)propanedinitrile

2-(5,5-dimethylcyclohex-2-en-1-ylidene)propanedinitrile (PubChem CID 12722639) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 2-(5,5-dimethylcyclohex-2-en-1-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(5,5-dimethylcyclohex-2-en-1-ylidene)propanedinitrile
PubChem CID12722639
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name2-(5,5-dimethylcyclohex-2-en-1-ylidene)propanedinitrile
SMILESCC1(C)CC=CC(=C(C#N)C#N)C1
InChIInChI=1S/C11H12N2/c1-11(2)5-3-4-9(6-11)10(7-12)8-13/h3-4H,5-6H2,1-2H3
InChIKeyIUTKNERGJDQDJC-UHFFFAOYSA-N
XLogP2.71
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethylcyclohex-2-en-1-ylidene)propanedinitrile?
The IUPAC name of 2-(5,5-dimethylcyclohex-2-en-1-ylidene)propanedinitrile (CID 12722639) is 2-(5,5-dimethylcyclohex-2-en-1-ylidene)propanedinitrile.
What is the SMILES notation for 2-(5,5-dimethylcyclohex-2-en-1-ylidene)propanedinitrile?
The canonical SMILES for 2-(5,5-dimethylcyclohex-2-en-1-ylidene)propanedinitrile is CC1(C)CC=CC(=C(C#N)C#N)C1.
What is the InChIKey of 2-(5,5-dimethylcyclohex-2-en-1-ylidene)propanedinitrile?
The InChIKey is IUTKNERGJDQDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-11(2)5-3-4-9(6-11)10(7-12)8-13/h3-4H,5-6H2,1-2H3.
What are the key properties of 2-(5,5-dimethylcyclohex-2-en-1-ylidene)propanedinitrile?
2-(5,5-dimethylcyclohex-2-en-1-ylidene)propanedinitrile has a molecular weight of 172.23 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethylcyclohex-2-en-1-ylidene)propanedinitrile is sourced from PubChem (CID 12722639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).