3-(2-cyanoethyl)-3-ethyl-5-methylcyclohexane-1-carbonitrile

C13H20N2 — CID 167259100

IUPAC3-(2-cyanoethyl)-3-ethyl-5-methylcyclohexane-1-carbonitrile
SMILESCCC1(CCC#N)CC(C)CC(C#N)C1
InChIInChI=1S/C13H20N2/c1-3-13(5-4-6-14)8-11(2)7-12(9-13)10-15/h11-12H,3-5,7-9H2,1-2H3
InChIKeyIAGDCLQOYQICIX-UHFFFAOYSA-N
MW204.32 g/mol
LogP3.65
Rot. Bonds3

About 3-(2-cyanoethyl)-3-ethyl-5-methylcyclohexane-1-carbonitrile

3-(2-cyanoethyl)-3-ethyl-5-methylcyclohexane-1-carbonitrile (PubChem CID 167259100) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 3-(2-cyanoethyl)-3-ethyl-5-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(2-cyanoethyl)-3-ethyl-5-methylcyclohexane-1-carbonitrile
PubChem CID167259100
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name3-(2-cyanoethyl)-3-ethyl-5-methylcyclohexane-1-carbonitrile
SMILESCCC1(CCC#N)CC(C)CC(C#N)C1
InChIInChI=1S/C13H20N2/c1-3-13(5-4-6-14)8-11(2)7-12(9-13)10-15/h11-12H,3-5,7-9H2,1-2H3
InChIKeyIAGDCLQOYQICIX-UHFFFAOYSA-N
XLogP3.65
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanoethyl)-3-ethyl-5-methylcyclohexane-1-carbonitrile?
The IUPAC name of 3-(2-cyanoethyl)-3-ethyl-5-methylcyclohexane-1-carbonitrile (CID 167259100) is 3-(2-cyanoethyl)-3-ethyl-5-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(2-cyanoethyl)-3-ethyl-5-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 3-(2-cyanoethyl)-3-ethyl-5-methylcyclohexane-1-carbonitrile is CCC1(CCC#N)CC(C)CC(C#N)C1.
What is the InChIKey of 3-(2-cyanoethyl)-3-ethyl-5-methylcyclohexane-1-carbonitrile?
The InChIKey is IAGDCLQOYQICIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-3-13(5-4-6-14)8-11(2)7-12(9-13)10-15/h11-12H,3-5,7-9H2,1-2H3.
What are the key properties of 3-(2-cyanoethyl)-3-ethyl-5-methylcyclohexane-1-carbonitrile?
3-(2-cyanoethyl)-3-ethyl-5-methylcyclohexane-1-carbonitrile has a molecular weight of 204.32 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoethyl)-3-ethyl-5-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 167259100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).