methyl 2-cyano-2-cyclohex-2-en-1-ylpropanoate

C11H15NO2 — CID 71301209

IUPACmethyl 2-cyano-2-cyclohex-2-en-1-ylpropanoate
SMILESCOC(=O)C(C)(C#N)C1C=CCCC1
InChIInChI=1S/C11H15NO2/c1-11(8-12,10(13)14-2)9-6-4-3-5-7-9/h4,6,9H,3,5,7H2,1-2H3
InChIKeyKNOVRPQKWRGUJI-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.05
Rot. Bonds2

About methyl 2-cyano-2-cyclohex-2-en-1-ylpropanoate

methyl 2-cyano-2-cyclohex-2-en-1-ylpropanoate (PubChem CID 71301209) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is methyl 2-cyano-2-cyclohex-2-en-1-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-cyano-2-cyclohex-2-en-1-ylpropanoate
PubChem CID71301209
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Namemethyl 2-cyano-2-cyclohex-2-en-1-ylpropanoate
SMILESCOC(=O)C(C)(C#N)C1C=CCCC1
InChIInChI=1S/C11H15NO2/c1-11(8-12,10(13)14-2)9-6-4-3-5-7-9/h4,6,9H,3,5,7H2,1-2H3
InChIKeyKNOVRPQKWRGUJI-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-cyclohex-2-en-1-ylpropanoate?
The IUPAC name of methyl 2-cyano-2-cyclohex-2-en-1-ylpropanoate (CID 71301209) is methyl 2-cyano-2-cyclohex-2-en-1-ylpropanoate.
What is the SMILES notation for methyl 2-cyano-2-cyclohex-2-en-1-ylpropanoate?
The canonical SMILES for methyl 2-cyano-2-cyclohex-2-en-1-ylpropanoate is COC(=O)C(C)(C#N)C1C=CCCC1.
What is the InChIKey of methyl 2-cyano-2-cyclohex-2-en-1-ylpropanoate?
The InChIKey is KNOVRPQKWRGUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-11(8-12,10(13)14-2)9-6-4-3-5-7-9/h4,6,9H,3,5,7H2,1-2H3.
What are the key properties of methyl 2-cyano-2-cyclohex-2-en-1-ylpropanoate?
methyl 2-cyano-2-cyclohex-2-en-1-ylpropanoate has a molecular weight of 193.25 g/mol, XLogP of 2.05, 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-cyclohex-2-en-1-ylpropanoate is sourced from PubChem (CID 71301209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).