3,4,5,6-tetraoxocyclohexene-1,2-dicarbonitrile

C8N2O4 — CID 140976357

IUPAC3,4,5,6-tetraoxocyclohexene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(=O)c(=O)c(=O)c1=O
InChIInChI=1S/C8N2O4/c9-1-3-4(2-10)6(12)8(14)7(13)5(3)11
InChIKeyLCQSJZTZFLUYJR-UHFFFAOYSA-N
MW188.10 g/mol
LogP-2.25
Rot. Bonds

About 3,4,5,6-tetraoxocyclohexene-1,2-dicarbonitrile

3,4,5,6-tetraoxocyclohexene-1,2-dicarbonitrile (PubChem CID 140976357) has the molecular formula C8N2O4 and a molecular weight of 188.10 g/mol. Its IUPAC name is 3,4,5,6-tetraoxocyclohexene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,4,5,6-tetraoxocyclohexene-1,2-dicarbonitrile
PubChem CID140976357
Molecular FormulaC8N2O4
Molecular Weight188.10 g/mol
Exact Mass187.99
IUPAC Name3,4,5,6-tetraoxocyclohexene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(=O)c(=O)c(=O)c1=O
InChIInChI=1S/C8N2O4/c9-1-3-4(2-10)6(12)8(14)7(13)5(3)11
InChIKeyLCQSJZTZFLUYJR-UHFFFAOYSA-N
XLogP-2.25
TPSA115.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.10
LogP ≤ 5-2.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-3,4-dioxocyclobutene-1-carbonitrile
CID 142659151
2-cyano-3-oxocyclopropene-1-carboxylic acid
CID 118306704
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CID 57458745
2,4,6-trifluorobenzene-1,3,5-tricarbonitrile
CID 12745042
6-cyanobenzene-1,2,3,4,5-pentacarboxylic acid
CID 139992320
3,5-dioxo-2,6-diphenyl-s-indacene-1,7-dicarbonitrile
CID 129184944
2,3,5-trichloro-6-oxo-1H-pyridine-4-carbonitrile
CID 13057545
2,4-dioxo-6-sulfanyl-1H-pyrimidine-5-carbonitrile
CID 87113714
2,4,5-trimethylthiophene-3-carbonitrile
CID 20818008
3,6-bis(aminomethyl)benzene-1,2-dicarbonitrile
CID 70206262
3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonitrile;hydrochloride
CID 66980847
CID 101204504
CID 101204504

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetraoxocyclohexene-1,2-dicarbonitrile?
The IUPAC name of 3,4,5,6-tetraoxocyclohexene-1,2-dicarbonitrile (CID 140976357) is 3,4,5,6-tetraoxocyclohexene-1,2-dicarbonitrile.
What is the SMILES notation for 3,4,5,6-tetraoxocyclohexene-1,2-dicarbonitrile?
The canonical SMILES for 3,4,5,6-tetraoxocyclohexene-1,2-dicarbonitrile is N#Cc1c(C#N)c(=O)c(=O)c(=O)c1=O.
What is the InChIKey of 3,4,5,6-tetraoxocyclohexene-1,2-dicarbonitrile?
The InChIKey is LCQSJZTZFLUYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8N2O4/c9-1-3-4(2-10)6(12)8(14)7(13)5(3)11.
What are the key properties of 3,4,5,6-tetraoxocyclohexene-1,2-dicarbonitrile?
3,4,5,6-tetraoxocyclohexene-1,2-dicarbonitrile has a molecular weight of 188.10 g/mol, XLogP of -2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetraoxocyclohexene-1,2-dicarbonitrile is sourced from PubChem (CID 140976357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).