3-[3-(2-cyanoethyl)-2-oxocyclohexyl]propanenitrile

C12H16N2O — CID 4195202

IUPAC3-[3-(2-cyanoethyl)-2-oxocyclohexyl]propanenitrile
SMILESN#CCCC1CCCC(CCC#N)C1=O
InChIInChI=1S/C12H16N2O/c13-8-2-6-10-4-1-5-11(12(10)15)7-3-9-14/h10-11H,1-7H2
InChIKeyAWHFKTMJYGMAKQ-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.58
Rot. Bonds4

About 3-[3-(2-cyanoethyl)-2-oxocyclohexyl]propanenitrile

3-[3-(2-cyanoethyl)-2-oxocyclohexyl]propanenitrile (PubChem CID 4195202) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-[3-(2-cyanoethyl)-2-oxocyclohexyl]propanenitrile.

Molecular Properties

Compound Name3-[3-(2-cyanoethyl)-2-oxocyclohexyl]propanenitrile
PubChem CID4195202
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-[3-(2-cyanoethyl)-2-oxocyclohexyl]propanenitrile
SMILESN#CCCC1CCCC(CCC#N)C1=O
InChIInChI=1S/C12H16N2O/c13-8-2-6-10-4-1-5-11(12(10)15)7-3-9-14/h10-11H,1-7H2
InChIKeyAWHFKTMJYGMAKQ-UHFFFAOYSA-N
XLogP2.58
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-cyanoethyl)-2-oxocyclohexyl]propanenitrile?
The IUPAC name of 3-[3-(2-cyanoethyl)-2-oxocyclohexyl]propanenitrile (CID 4195202) is 3-[3-(2-cyanoethyl)-2-oxocyclohexyl]propanenitrile.
What is the SMILES notation for 3-[3-(2-cyanoethyl)-2-oxocyclohexyl]propanenitrile?
The canonical SMILES for 3-[3-(2-cyanoethyl)-2-oxocyclohexyl]propanenitrile is N#CCCC1CCCC(CCC#N)C1=O.
What is the InChIKey of 3-[3-(2-cyanoethyl)-2-oxocyclohexyl]propanenitrile?
The InChIKey is AWHFKTMJYGMAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c13-8-2-6-10-4-1-5-11(12(10)15)7-3-9-14/h10-11H,1-7H2.
What are the key properties of 3-[3-(2-cyanoethyl)-2-oxocyclohexyl]propanenitrile?
3-[3-(2-cyanoethyl)-2-oxocyclohexyl]propanenitrile has a molecular weight of 204.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-cyanoethyl)-2-oxocyclohexyl]propanenitrile is sourced from PubChem (CID 4195202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).