4,5-dimethyl-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile

C10H8N2O2 — CID 142115168

IUPAC4,5-dimethyl-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile
SMILESCC1=C(C)C(=O)C(C#N)C(C#N)C1=O
InChIInChI=1S/C10H8N2O2/c1-5-6(2)10(14)8(4-12)7(3-11)9(5)13/h7-8H,1-2H3
InChIKeyQDLHNPDDBKYQLA-UHFFFAOYSA-N
MW188.19 g/mol
LogP0.75
Rot. Bonds

About 4,5-dimethyl-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile

4,5-dimethyl-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile (PubChem CID 142115168) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 4,5-dimethyl-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-dimethyl-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile
PubChem CID142115168
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name4,5-dimethyl-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile
SMILESCC1=C(C)C(=O)C(C#N)C(C#N)C1=O
InChIInChI=1S/C10H8N2O2/c1-5-6(2)10(14)8(4-12)7(3-11)9(5)13/h7-8H,1-2H3
InChIKeyQDLHNPDDBKYQLA-UHFFFAOYSA-N
XLogP0.75
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,5-dimethyl-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile 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 4,5-dimethyl-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile?
The IUPAC name of 4,5-dimethyl-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile (CID 142115168) is 4,5-dimethyl-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-dimethyl-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-dimethyl-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile is CC1=C(C)C(=O)C(C#N)C(C#N)C1=O.
What is the InChIKey of 4,5-dimethyl-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile?
The InChIKey is QDLHNPDDBKYQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c1-5-6(2)10(14)8(4-12)7(3-11)9(5)13/h7-8H,1-2H3.
What are the key properties of 4,5-dimethyl-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile?
4,5-dimethyl-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile has a molecular weight of 188.19 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile is sourced from PubChem (CID 142115168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).