4-oxocyclohexane-1,1-dicarbonitrile

C8H8N2O — CID 57429298

IUPAC4-oxocyclohexane-1,1-dicarbonitrile
SMILESN#CC1(C#N)CCC(=O)CC1
InChIInChI=1S/C8H8N2O/c9-5-8(6-10)3-1-7(11)2-4-8/h1-4H2
InChIKeyFKOGJGPVUQTDJU-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.16
Rot. Bonds

About 4-oxocyclohexane-1,1-dicarbonitrile

4-oxocyclohexane-1,1-dicarbonitrile (PubChem CID 57429298) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 4-oxocyclohexane-1,1-dicarbonitrile.

Molecular Properties

Compound Name4-oxocyclohexane-1,1-dicarbonitrile
PubChem CID57429298
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name4-oxocyclohexane-1,1-dicarbonitrile
SMILESN#CC1(C#N)CCC(=O)CC1
InChIInChI=1S/C8H8N2O/c9-5-8(6-10)3-1-7(11)2-4-8/h1-4H2
InChIKeyFKOGJGPVUQTDJU-UHFFFAOYSA-N
XLogP1.16
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxocyclohexane-1,1-dicarbonitrile?
The IUPAC name of 4-oxocyclohexane-1,1-dicarbonitrile (CID 57429298) is 4-oxocyclohexane-1,1-dicarbonitrile.
What is the SMILES notation for 4-oxocyclohexane-1,1-dicarbonitrile?
The canonical SMILES for 4-oxocyclohexane-1,1-dicarbonitrile is N#CC1(C#N)CCC(=O)CC1.
What is the InChIKey of 4-oxocyclohexane-1,1-dicarbonitrile?
The InChIKey is FKOGJGPVUQTDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c9-5-8(6-10)3-1-7(11)2-4-8/h1-4H2.
What are the key properties of 4-oxocyclohexane-1,1-dicarbonitrile?
4-oxocyclohexane-1,1-dicarbonitrile has a molecular weight of 148.16 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxocyclohexane-1,1-dicarbonitrile is sourced from PubChem (CID 57429298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).