ethyl 2-cyanocyclohex-2-ene-1-carboxylate

C10H13NO2 — CID 15051955

IUPACethyl 2-cyanocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1CCCC=C1C#N
InChIInChI=1S/C10H13NO2/c1-2-13-10(12)9-6-4-3-5-8(9)7-11/h5,9H,2-4,6H2,1H3
InChIKeyATKBNYHZJPWPMG-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.80
Rot. Bonds2

About ethyl 2-cyanocyclohex-2-ene-1-carboxylate

ethyl 2-cyanocyclohex-2-ene-1-carboxylate (PubChem CID 15051955) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is ethyl 2-cyanocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyanocyclohex-2-ene-1-carboxylate
PubChem CID15051955
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Nameethyl 2-cyanocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1CCCC=C1C#N
InChIInChI=1S/C10H13NO2/c1-2-13-10(12)9-6-4-3-5-8(9)7-11/h5,9H,2-4,6H2,1H3
InChIKeyATKBNYHZJPWPMG-UHFFFAOYSA-N
XLogP1.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-cyanocyclohex-2-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

Related Compounds

ethyl 2-methylcyclohex-2-ene-1-carboxylate
CID 10397194
(2-cyanocyclohex-2-en-1-yl) acetate
CID 11378690
ethyl 3-(4-cyanophenyl)cyclohex-3-ene-1-carboxylate
CID 102350530
ethyl 3-methyl-2-oxocycloheptane-1-carboxylate
CID 22173688
ethyl 6-oxo-2,3,3a,4,5,7,8,9-octahydrocyclopenta[8]annulene-5-carboxylate
CID 11009955
ethyl (1R)-2-oxocyclohex-3-ene-1-carboxylate
CID 134856361
ethyl (6S)-6-chlorocyclohexene-1-carboxylate
CID 124705412
ethyl 2-(2-methylcyclohex-2-en-1-yl)acetate
CID 10726121
ethyl (2S)-2-propan-2-ylcyclopentane-1-carboxylate
CID 89296898
ethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate
CID 58682733
2-O-methyl 1-O-(2,2,2-trichloroethyl) cyclohex-2-ene-1,2-dicarboxylate
CID 102481352
(9Z)-cycloheptadec-9-en-1-one;ethyl (8Z)-17-oxocycloheptadec-8-ene-1-carboxylate
CID 159816590

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyanocyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 2-cyanocyclohex-2-ene-1-carboxylate (CID 15051955) is ethyl 2-cyanocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-cyanocyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 2-cyanocyclohex-2-ene-1-carboxylate is CCOC(=O)C1CCCC=C1C#N.
What is the InChIKey of ethyl 2-cyanocyclohex-2-ene-1-carboxylate?
The InChIKey is ATKBNYHZJPWPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-13-10(12)9-6-4-3-5-8(9)7-11/h5,9H,2-4,6H2,1H3.
What are the key properties of ethyl 2-cyanocyclohex-2-ene-1-carboxylate?
ethyl 2-cyanocyclohex-2-ene-1-carboxylate has a molecular weight of 179.22 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyanocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 15051955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).