prop-2-enyl 2-cyano-2-(1-cyanocyclohexyl)acetate

C13H16N2O2 — CID 70356726

IUPACprop-2-enyl 2-cyano-2-(1-cyanocyclohexyl)acetate
SMILESC=CCOC(=O)C(C#N)C1(C#N)CCCCC1
InChIInChI=1S/C13H16N2O2/c1-2-8-17-12(16)11(9-14)13(10-15)6-4-3-5-7-13/h2,11H,1,3-8H2
InChIKeyPYKVASRPQUVPLV-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.33
Rot. Bonds4

About prop-2-enyl 2-cyano-2-(1-cyanocyclohexyl)acetate

prop-2-enyl 2-cyano-2-(1-cyanocyclohexyl)acetate (PubChem CID 70356726) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is prop-2-enyl 2-cyano-2-(1-cyanocyclohexyl)acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-cyano-2-(1-cyanocyclohexyl)acetate
PubChem CID70356726
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nameprop-2-enyl 2-cyano-2-(1-cyanocyclohexyl)acetate
SMILESC=CCOC(=O)C(C#N)C1(C#N)CCCCC1
InChIInChI=1S/C13H16N2O2/c1-2-8-17-12(16)11(9-14)13(10-15)6-4-3-5-7-13/h2,11H,1,3-8H2
InChIKeyPYKVASRPQUVPLV-UHFFFAOYSA-N
XLogP2.33
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl 2-cyano-2-(1-cyanocyclohexyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-cyano-2-(1-cyanocyclohexyl)acetate?
The IUPAC name of prop-2-enyl 2-cyano-2-(1-cyanocyclohexyl)acetate (CID 70356726) is prop-2-enyl 2-cyano-2-(1-cyanocyclohexyl)acetate.
What is the SMILES notation for prop-2-enyl 2-cyano-2-(1-cyanocyclohexyl)acetate?
The canonical SMILES for prop-2-enyl 2-cyano-2-(1-cyanocyclohexyl)acetate is C=CCOC(=O)C(C#N)C1(C#N)CCCCC1.
What is the InChIKey of prop-2-enyl 2-cyano-2-(1-cyanocyclohexyl)acetate?
The InChIKey is PYKVASRPQUVPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-2-8-17-12(16)11(9-14)13(10-15)6-4-3-5-7-13/h2,11H,1,3-8H2.
What are the key properties of prop-2-enyl 2-cyano-2-(1-cyanocyclohexyl)acetate?
prop-2-enyl 2-cyano-2-(1-cyanocyclohexyl)acetate has a molecular weight of 232.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-cyano-2-(1-cyanocyclohexyl)acetate is sourced from PubChem (CID 70356726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).