methyl 2-cyano-2-(cyclohexen-1-yl)propanoate

C11H15NO2 — CID 3017904

IUPACmethyl 2-cyano-2-(cyclohexen-1-yl)propanoate
SMILESCOC(=O)C(C)(C#N)C1=CCCCC1
InChIInChI=1S/C11H15NO2/c1-11(8-12,10(13)14-2)9-6-4-3-5-7-9/h6H,3-5,7H2,1-2H3
InChIKeyAMOPLTIGAMSRMW-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.19
Rot. Bonds2

About methyl 2-cyano-2-(cyclohexen-1-yl)propanoate

methyl 2-cyano-2-(cyclohexen-1-yl)propanoate (PubChem CID 3017904) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is methyl 2-cyano-2-(cyclohexen-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-cyano-2-(cyclohexen-1-yl)propanoate
PubChem CID3017904
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Namemethyl 2-cyano-2-(cyclohexen-1-yl)propanoate
SMILESCOC(=O)C(C)(C#N)C1=CCCCC1
InChIInChI=1S/C11H15NO2/c1-11(8-12,10(13)14-2)9-6-4-3-5-7-9/h6H,3-5,7H2,1-2H3
InChIKeyAMOPLTIGAMSRMW-UHFFFAOYSA-N
XLogP2.19
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-cyano-2-(cyclohexen-1-yl)propanoate 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 2-cyano-2-(cyclohexen-1-yl)propanoate?
The IUPAC name of methyl 2-cyano-2-(cyclohexen-1-yl)propanoate (CID 3017904) is methyl 2-cyano-2-(cyclohexen-1-yl)propanoate.
What is the SMILES notation for methyl 2-cyano-2-(cyclohexen-1-yl)propanoate?
The canonical SMILES for methyl 2-cyano-2-(cyclohexen-1-yl)propanoate is COC(=O)C(C)(C#N)C1=CCCCC1.
What is the InChIKey of methyl 2-cyano-2-(cyclohexen-1-yl)propanoate?
The InChIKey is AMOPLTIGAMSRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-11(8-12,10(13)14-2)9-6-4-3-5-7-9/h6H,3-5,7H2,1-2H3.
What are the key properties of methyl 2-cyano-2-(cyclohexen-1-yl)propanoate?
methyl 2-cyano-2-(cyclohexen-1-yl)propanoate has a molecular weight of 193.25 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-(cyclohexen-1-yl)propanoate is sourced from PubChem (CID 3017904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).