3-oxobicyclo[2.2.2]octane-2-carbonitrile

C9H11NO — CID 141363819

IUPAC3-oxobicyclo[2.2.2]octane-2-carbonitrile
SMILESN#CC1C(=O)C2CCC1CC2
InChIInChI=1S/C9H11NO/c10-5-8-6-1-3-7(4-2-6)9(8)11/h6-8H,1-4H2
InChIKeyLIFOXXOUISQQMR-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.52
Rot. Bonds

About 3-oxobicyclo[2.2.2]octane-2-carbonitrile

3-oxobicyclo[2.2.2]octane-2-carbonitrile (PubChem CID 141363819) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 3-oxobicyclo[2.2.2]octane-2-carbonitrile.

Molecular Properties

Compound Name3-oxobicyclo[2.2.2]octane-2-carbonitrile
PubChem CID141363819
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name3-oxobicyclo[2.2.2]octane-2-carbonitrile
SMILESN#CC1C(=O)C2CCC1CC2
InChIInChI=1S/C9H11NO/c10-5-8-6-1-3-7(4-2-6)9(8)11/h6-8H,1-4H2
InChIKeyLIFOXXOUISQQMR-UHFFFAOYSA-N
XLogP1.52
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(3R,5R)-4-(4-methylcyclohexyl)-2,6-dioxopiperidine-3,5-dicarbonitrile
CID 6992360
(1S,4S)-3-methylbicyclo[2.2.1]heptan-2-one
CID 131111268
(1R,3R,4S)-3-hydroxybicyclo[2.2.1]heptan-2-one
CID 10887906
4,5-dimethyl-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile
CID 142115168
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CID 98477807
1-azatricyclo[3.3.1.13,7]decane-4-carbonitrile;1-azatricyclo[3.3.1.13,7]decan-4-one
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CID 100914259

Frequently Asked Questions

What is the IUPAC name of 3-oxobicyclo[2.2.2]octane-2-carbonitrile?
The IUPAC name of 3-oxobicyclo[2.2.2]octane-2-carbonitrile (CID 141363819) is 3-oxobicyclo[2.2.2]octane-2-carbonitrile.
What is the SMILES notation for 3-oxobicyclo[2.2.2]octane-2-carbonitrile?
The canonical SMILES for 3-oxobicyclo[2.2.2]octane-2-carbonitrile is N#CC1C(=O)C2CCC1CC2.
What is the InChIKey of 3-oxobicyclo[2.2.2]octane-2-carbonitrile?
The InChIKey is LIFOXXOUISQQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c10-5-8-6-1-3-7(4-2-6)9(8)11/h6-8H,1-4H2.
What are the key properties of 3-oxobicyclo[2.2.2]octane-2-carbonitrile?
3-oxobicyclo[2.2.2]octane-2-carbonitrile has a molecular weight of 149.19 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobicyclo[2.2.2]octane-2-carbonitrile is sourced from PubChem (CID 141363819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).