ethyl 2-(1-cyanocyclohexyl)acetate

C11H17NO2 — CID 10965422

IUPACethyl 2-(1-cyanocyclohexyl)acetate
SMILESCCOC(=O)CC1(C#N)CCCCC1
InChIInChI=1S/C11H17NO2/c1-2-14-10(13)8-11(9-12)6-4-3-5-7-11/h2-8H2,1H3
InChIKeyMRYZGCDTKUSBFA-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.41
Rot. Bonds3

About ethyl 2-(1-cyanocyclohexyl)acetate

ethyl 2-(1-cyanocyclohexyl)acetate (PubChem CID 10965422) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethyl 2-(1-cyanocyclohexyl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-cyanocyclohexyl)acetate
PubChem CID10965422
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethyl 2-(1-cyanocyclohexyl)acetate
SMILESCCOC(=O)CC1(C#N)CCCCC1
InChIInChI=1S/C11H17NO2/c1-2-14-10(13)8-11(9-12)6-4-3-5-7-11/h2-8H2,1H3
InChIKeyMRYZGCDTKUSBFA-UHFFFAOYSA-N
XLogP2.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-cyanocyclohexyl)acetate?
The IUPAC name of ethyl 2-(1-cyanocyclohexyl)acetate (CID 10965422) is ethyl 2-(1-cyanocyclohexyl)acetate.
What is the SMILES notation for ethyl 2-(1-cyanocyclohexyl)acetate?
The canonical SMILES for ethyl 2-(1-cyanocyclohexyl)acetate is CCOC(=O)CC1(C#N)CCCCC1.
What is the InChIKey of ethyl 2-(1-cyanocyclohexyl)acetate?
The InChIKey is MRYZGCDTKUSBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-2-14-10(13)8-11(9-12)6-4-3-5-7-11/h2-8H2,1H3.
What are the key properties of ethyl 2-(1-cyanocyclohexyl)acetate?
ethyl 2-(1-cyanocyclohexyl)acetate has a molecular weight of 195.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-cyanocyclohexyl)acetate is sourced from PubChem (CID 10965422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).