Ethyl 1-cyano-4-methylcyclohex-3-ene-1-carboxylate

C11H15NO2 — CID 49871241

IUPACethyl 1-cyano-4-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(CCC(=CC1)C)C#N
InChIInChI=1S/C11H15NO2/c1-3-14-10(13)11(8-12)6-4-9(2)5-7-11/h4H,3,5-7H2,1-2H3
InChIKeyWNIAHTLNALYDRU-UHFFFAOYSA-N
MW193.24 g/mol
LogP1.70
Rot. Bonds3

About Ethyl 1-cyano-4-methylcyclohex-3-ene-1-carboxylate

Ethyl 1-cyano-4-methylcyclohex-3-ene-1-carboxylate (PubChem CID 49871241) has the molecular formula C11H15NO2 and a molecular weight of 193.24 g/mol. Its IUPAC name is ethyl 1-cyano-4-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound NameEthyl 1-cyano-4-methylcyclohex-3-ene-1-carboxylate
PubChem CID49871241
Molecular FormulaC11H15NO2
Molecular Weight193.24 g/mol
Exact Mass193.11
IUPAC Nameethyl 1-cyano-4-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(CCC(=CC1)C)C#N
InChIInChI=1S/C11H15NO2/c1-3-14-10(13)11(8-12)6-4-9(2)5-7-11/h4H,3,5-7H2,1-2H3
InChIKeyWNIAHTLNALYDRU-UHFFFAOYSA-N
XLogP1.70
TPSA50.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity310

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.24
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-cyano-2-(cyclohex-1-en-1-yl)butanoate
CID 246930
Methyl 2-cyano-2-(cyclohex-1-enyl)butyrate
CID 3020101
Ethyl alpha-cyano-alpha-methyl-1-cyclohexene-1-acetate
CID 101163
Ethyl 2-allyl-2-cyano-3-methylhexanoate
CID 53428703
Methyl 2-cyano-2-(cyclohex-1-enyl)propionate
CID 3017904
Ethyl 1-cyanophenylacetate
CID 129886858
ethyl 9,9-dicyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate
CID 135036521
Ethyl 2-cyano-2-cyclohex-2-en-1-ylpropanoate
CID 278419
Ethyl 2-cyano-2-(cyclohexen-1-yl)acetate
CID 12598275
ethyl 6-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate
CID 10639104
Ethyl 2-cyano-2-pent-4-enylhept-6-enoate
CID 11831822
Ethyl 2-cyano-5-methyl-2-(3-methylbut-2-en-1-yl)hex-4-enoate
CID 13863385

Frequently Asked Questions

What is the IUPAC name of Ethyl 1-cyano-4-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of Ethyl 1-cyano-4-methylcyclohex-3-ene-1-carboxylate (CID 49871241) is ethyl 1-cyano-4-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for Ethyl 1-cyano-4-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for Ethyl 1-cyano-4-methylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1(CCC(=CC1)C)C#N.
What is the InChIKey of Ethyl 1-cyano-4-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is WNIAHTLNALYDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-3-14-10(13)11(8-12)6-4-9(2)5-7-11/h4H,3,5-7H2,1-2H3.
What are the key properties of Ethyl 1-cyano-4-methylcyclohex-3-ene-1-carboxylate?
Ethyl 1-cyano-4-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 193.24 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 1-cyano-4-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 49871241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).