ethyl 2-(1-cyanocyclohexa-2,5-dien-1-yl)acetate

C11H13NO2 — CID 11063236

IUPACethyl 2-(1-cyanocyclohexa-2,5-dien-1-yl)acetate
SMILESCCOC(=O)CC1(C#N)C=CCC=C1
InChIInChI=1S/C11H13NO2/c1-2-14-10(13)8-11(9-12)6-4-3-5-7-11/h4-7H,2-3,8H2,1H3
InChIKeyWVUZFDJULNGJOC-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.97
Rot. Bonds3

About ethyl 2-(1-cyanocyclohexa-2,5-dien-1-yl)acetate

ethyl 2-(1-cyanocyclohexa-2,5-dien-1-yl)acetate (PubChem CID 11063236) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is ethyl 2-(1-cyanocyclohexa-2,5-dien-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-cyanocyclohexa-2,5-dien-1-yl)acetate
PubChem CID11063236
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Nameethyl 2-(1-cyanocyclohexa-2,5-dien-1-yl)acetate
SMILESCCOC(=O)CC1(C#N)C=CCC=C1
InChIInChI=1S/C11H13NO2/c1-2-14-10(13)8-11(9-12)6-4-3-5-7-11/h4-7H,2-3,8H2,1H3
InChIKeyWVUZFDJULNGJOC-UHFFFAOYSA-N
XLogP1.97
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.97
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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-cyanocyclohexa-2,5-dien-1-yl)acetate?
The IUPAC name of ethyl 2-(1-cyanocyclohexa-2,5-dien-1-yl)acetate (CID 11063236) is ethyl 2-(1-cyanocyclohexa-2,5-dien-1-yl)acetate.
What is the SMILES notation for ethyl 2-(1-cyanocyclohexa-2,5-dien-1-yl)acetate?
The canonical SMILES for ethyl 2-(1-cyanocyclohexa-2,5-dien-1-yl)acetate is CCOC(=O)CC1(C#N)C=CCC=C1.
What is the InChIKey of ethyl 2-(1-cyanocyclohexa-2,5-dien-1-yl)acetate?
The InChIKey is WVUZFDJULNGJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-2-14-10(13)8-11(9-12)6-4-3-5-7-11/h4-7H,2-3,8H2,1H3.
What are the key properties of ethyl 2-(1-cyanocyclohexa-2,5-dien-1-yl)acetate?
ethyl 2-(1-cyanocyclohexa-2,5-dien-1-yl)acetate has a molecular weight of 191.23 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-cyanocyclohexa-2,5-dien-1-yl)acetate is sourced from PubChem (CID 11063236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).