3-(1-ethylcyclohexyl)-3-oxopropanenitrile

C11H17NO — CID 13234261

IUPAC3-(1-ethylcyclohexyl)-3-oxopropanenitrile
SMILESCCC1(C(=O)CC#N)CCCCC1
InChIInChI=1S/C11H17NO/c1-2-11(10(13)6-9-12)7-4-3-5-8-11/h2-8H2,1H3
InChIKeyALBHNZDVNPJPJF-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.83
Rot. Bonds3

About 3-(1-ethylcyclohexyl)-3-oxopropanenitrile

3-(1-ethylcyclohexyl)-3-oxopropanenitrile (PubChem CID 13234261) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 3-(1-ethylcyclohexyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(1-ethylcyclohexyl)-3-oxopropanenitrile
PubChem CID13234261
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name3-(1-ethylcyclohexyl)-3-oxopropanenitrile
SMILESCCC1(C(=O)CC#N)CCCCC1
InChIInChI=1S/C11H17NO/c1-2-11(10(13)6-9-12)7-4-3-5-8-11/h2-8H2,1H3
InChIKeyALBHNZDVNPJPJF-UHFFFAOYSA-N
XLogP2.83
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylcyclohexyl)-3-oxopropanenitrile?
The IUPAC name of 3-(1-ethylcyclohexyl)-3-oxopropanenitrile (CID 13234261) is 3-(1-ethylcyclohexyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(1-ethylcyclohexyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(1-ethylcyclohexyl)-3-oxopropanenitrile is CCC1(C(=O)CC#N)CCCCC1.
What is the InChIKey of 3-(1-ethylcyclohexyl)-3-oxopropanenitrile?
The InChIKey is ALBHNZDVNPJPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-2-11(10(13)6-9-12)7-4-3-5-8-11/h2-8H2,1H3.
What are the key properties of 3-(1-ethylcyclohexyl)-3-oxopropanenitrile?
3-(1-ethylcyclohexyl)-3-oxopropanenitrile has a molecular weight of 179.26 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylcyclohexyl)-3-oxopropanenitrile is sourced from PubChem (CID 13234261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).