4-ethyl-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile

C10H6N2O2 — CID 166881181

IUPAC4-ethyl-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile
SMILESCCC1=CC(=O)C(C#N)=C(C#N)C1=O
InChIInChI=1S/C10H6N2O2/c1-2-6-3-9(13)7(4-11)8(5-12)10(6)14/h3H,2H2,1H3
InChIKeyMUFWVYSIHLEDLP-UHFFFAOYSA-N
MW186.17 g/mol
LogP0.82
Rot. Bonds1

About 4-ethyl-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile

4-ethyl-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile (PubChem CID 166881181) has the molecular formula C10H6N2O2 and a molecular weight of 186.17 g/mol. Its IUPAC name is 4-ethyl-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-ethyl-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile
PubChem CID166881181
Molecular FormulaC10H6N2O2
Molecular Weight186.17 g/mol
Exact Mass186.04
IUPAC Name4-ethyl-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile
SMILESCCC1=CC(=O)C(C#N)=C(C#N)C1=O
InChIInChI=1S/C10H6N2O2/c1-2-6-3-9(13)7(4-11)8(5-12)10(6)14/h3H,2H2,1H3
InChIKeyMUFWVYSIHLEDLP-UHFFFAOYSA-N
XLogP0.82
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile?
The IUPAC name of 4-ethyl-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile (CID 166881181) is 4-ethyl-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile.
What is the SMILES notation for 4-ethyl-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile?
The canonical SMILES for 4-ethyl-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile is CCC1=CC(=O)C(C#N)=C(C#N)C1=O.
What is the InChIKey of 4-ethyl-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile?
The InChIKey is MUFWVYSIHLEDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O2/c1-2-6-3-9(13)7(4-11)8(5-12)10(6)14/h3H,2H2,1H3.
What are the key properties of 4-ethyl-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile?
4-ethyl-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile has a molecular weight of 186.17 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile is sourced from PubChem (CID 166881181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).