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

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Related Compounds

Cyano isophorone
CID 22623478
Dicyanoisophorone
CID 129696381
3-[(6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexyl]propanenitrile
CID 15744303
Cyano-carvone
CID 76006599
(7aR)-3-methyl-4-oxo-5,6,7,7a-tetrahydro-2H-indene-1,1-dicarbonitrile
CID 101524466
(8aR)-4-methyl-5-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1,1-dicarbonitrile
CID 135003881
3-[3-(2-Cyanoethyl)-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl]propanenitrile
CID 305739
4,6,6-Trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile
CID 2827346
(1S,6R)-6-methyl-5-oxo-3-propan-2-ylcyclohex-3-ene-1-carbonitrile
CID 10080927
4-(Cyanomethyl)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbonitrile
CID 19847248
(5S)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile
CID 53310338
3,6-Dioxocyclohexene-1,2-dicarbonitrile
CID 70158179

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).