1-(5,5-dimethyl-2-oxocyclohex-3-en-1-yl)ethane-1,1,2,2-tetracarbonitrile

C14H12N4O — CID 101036170

IUPAC1-(5,5-dimethyl-2-oxocyclohex-3-en-1-yl)ethane-1,1,2,2-tetracarbonitrile
SMILESCC1(C)C=CC(=O)C(C(C#N)(C#N)C(C#N)C#N)C1
InChIInChI=1S/C14H12N4O/c1-13(2)4-3-12(19)11(5-13)14(8-17,9-18)10(6-15)7-16/h3-4,10-11H,5H2,1-2H3
InChIKeyAFYSWOUDGLHCAG-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.85
Rot. Bonds2

About 1-(5,5-dimethyl-2-oxocyclohex-3-en-1-yl)ethane-1,1,2,2-tetracarbonitrile

1-(5,5-dimethyl-2-oxocyclohex-3-en-1-yl)ethane-1,1,2,2-tetracarbonitrile (PubChem CID 101036170) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is 1-(5,5-dimethyl-2-oxocyclohex-3-en-1-yl)ethane-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Name1-(5,5-dimethyl-2-oxocyclohex-3-en-1-yl)ethane-1,1,2,2-tetracarbonitrile
PubChem CID101036170
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC Name1-(5,5-dimethyl-2-oxocyclohex-3-en-1-yl)ethane-1,1,2,2-tetracarbonitrile
SMILESCC1(C)C=CC(=O)C(C(C#N)(C#N)C(C#N)C#N)C1
InChIInChI=1S/C14H12N4O/c1-13(2)4-3-12(19)11(5-13)14(8-17,9-18)10(6-15)7-16/h3-4,10-11H,5H2,1-2H3
InChIKeyAFYSWOUDGLHCAG-UHFFFAOYSA-N
XLogP1.85
TPSA112.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}

Analyze 1-(5,5-dimethyl-2-oxocyclohex-3-en-1-yl)ethane-1,1,2,2-tetracarbonitrile 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 1-(5,5-dimethyl-2-oxocyclohex-3-en-1-yl)ethane-1,1,2,2-tetracarbonitrile?
The IUPAC name of 1-(5,5-dimethyl-2-oxocyclohex-3-en-1-yl)ethane-1,1,2,2-tetracarbonitrile (CID 101036170) is 1-(5,5-dimethyl-2-oxocyclohex-3-en-1-yl)ethane-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for 1-(5,5-dimethyl-2-oxocyclohex-3-en-1-yl)ethane-1,1,2,2-tetracarbonitrile?
The canonical SMILES for 1-(5,5-dimethyl-2-oxocyclohex-3-en-1-yl)ethane-1,1,2,2-tetracarbonitrile is CC1(C)C=CC(=O)C(C(C#N)(C#N)C(C#N)C#N)C1.
What is the InChIKey of 1-(5,5-dimethyl-2-oxocyclohex-3-en-1-yl)ethane-1,1,2,2-tetracarbonitrile?
The InChIKey is AFYSWOUDGLHCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O/c1-13(2)4-3-12(19)11(5-13)14(8-17,9-18)10(6-15)7-16/h3-4,10-11H,5H2,1-2H3.
What are the key properties of 1-(5,5-dimethyl-2-oxocyclohex-3-en-1-yl)ethane-1,1,2,2-tetracarbonitrile?
1-(5,5-dimethyl-2-oxocyclohex-3-en-1-yl)ethane-1,1,2,2-tetracarbonitrile has a molecular weight of 252.28 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-2-oxocyclohex-3-en-1-yl)ethane-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 101036170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).