3,6-dioxocyclohexene-1,2-dicarbonitrile

C8H4N2O2 — CID 70158179

IUPAC3,6-dioxocyclohexene-1,2-dicarbonitrile
SMILESN#CC1=C(C#N)C(=O)CCC1=O
InChIInChI=1S/C8H4N2O2/c9-3-5-6(4-10)8(12)2-1-7(5)11/h1-2H2
InChIKeySSCROYRFMPYJPF-UHFFFAOYSA-N
MW160.13 g/mol
LogP0.26
Rot. Bonds

About 3,6-dioxocyclohexene-1,2-dicarbonitrile

3,6-dioxocyclohexene-1,2-dicarbonitrile (PubChem CID 70158179) has the molecular formula C8H4N2O2 and a molecular weight of 160.13 g/mol. Its IUPAC name is 3,6-dioxocyclohexene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,6-dioxocyclohexene-1,2-dicarbonitrile
PubChem CID70158179
Molecular FormulaC8H4N2O2
Molecular Weight160.13 g/mol
Exact Mass160.03
IUPAC Name3,6-dioxocyclohexene-1,2-dicarbonitrile
SMILESN#CC1=C(C#N)C(=O)CCC1=O
InChIInChI=1S/C8H4N2O2/c9-3-5-6(4-10)8(12)2-1-7(5)11/h1-2H2
InChIKeySSCROYRFMPYJPF-UHFFFAOYSA-N
XLogP0.26
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.13
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-dioxocyclohexene-1,2-dicarbonitrile?
The IUPAC name of 3,6-dioxocyclohexene-1,2-dicarbonitrile (CID 70158179) is 3,6-dioxocyclohexene-1,2-dicarbonitrile.
What is the SMILES notation for 3,6-dioxocyclohexene-1,2-dicarbonitrile?
The canonical SMILES for 3,6-dioxocyclohexene-1,2-dicarbonitrile is N#CC1=C(C#N)C(=O)CCC1=O.
What is the InChIKey of 3,6-dioxocyclohexene-1,2-dicarbonitrile?
The InChIKey is SSCROYRFMPYJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O2/c9-3-5-6(4-10)8(12)2-1-7(5)11/h1-2H2.
What are the key properties of 3,6-dioxocyclohexene-1,2-dicarbonitrile?
3,6-dioxocyclohexene-1,2-dicarbonitrile has a molecular weight of 160.13 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dioxocyclohexene-1,2-dicarbonitrile is sourced from PubChem (CID 70158179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).