methyl 1-(2-cyano-2-hydroxyethyl)cyclohex-3-ene-1-carboxylate

C11H15NO3 — CID 14219571

IUPACmethyl 1-(2-cyano-2-hydroxyethyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(CC(O)C#N)CC=CCC1
InChIInChI=1S/C11H15NO3/c1-15-10(14)11(7-9(13)8-12)5-3-2-4-6-11/h2-3,9,13H,4-7H2,1H3
InChIKeyZCSTZUIATRFCBO-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.16
Rot. Bonds3

About methyl 1-(2-cyano-2-hydroxyethyl)cyclohex-3-ene-1-carboxylate

methyl 1-(2-cyano-2-hydroxyethyl)cyclohex-3-ene-1-carboxylate (PubChem CID 14219571) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is methyl 1-(2-cyano-2-hydroxyethyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-cyano-2-hydroxyethyl)cyclohex-3-ene-1-carboxylate
PubChem CID14219571
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Namemethyl 1-(2-cyano-2-hydroxyethyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(CC(O)C#N)CC=CCC1
InChIInChI=1S/C11H15NO3/c1-15-10(14)11(7-9(13)8-12)5-3-2-4-6-11/h2-3,9,13H,4-7H2,1H3
InChIKeyZCSTZUIATRFCBO-UHFFFAOYSA-N
XLogP1.16
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-(2-cyano-2-hydroxyethyl)cyclohex-3-ene-1-carboxylate 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 methyl 1-(2-cyano-2-hydroxyethyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 1-(2-cyano-2-hydroxyethyl)cyclohex-3-ene-1-carboxylate (CID 14219571) is methyl 1-(2-cyano-2-hydroxyethyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 1-(2-cyano-2-hydroxyethyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 1-(2-cyano-2-hydroxyethyl)cyclohex-3-ene-1-carboxylate is COC(=O)C1(CC(O)C#N)CC=CCC1.
What is the InChIKey of methyl 1-(2-cyano-2-hydroxyethyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is ZCSTZUIATRFCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-15-10(14)11(7-9(13)8-12)5-3-2-4-6-11/h2-3,9,13H,4-7H2,1H3.
What are the key properties of methyl 1-(2-cyano-2-hydroxyethyl)cyclohex-3-ene-1-carboxylate?
methyl 1-(2-cyano-2-hydroxyethyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 209.25 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-cyano-2-hydroxyethyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 14219571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).