ethyl 2-cyano-2-cyclohepta-2,4,6-trien-1-ylideneacetate

C12H11NO2 — CID 599517

IUPACethyl 2-cyano-2-cyclohepta-2,4,6-trien-1-ylideneacetate
SMILESCCOC(=O)C(C#N)=C1C=CC=CC=C1
InChIInChI=1S/C12H11NO2/c1-2-15-12(14)11(9-13)10-7-5-3-4-6-8-10/h3-8H,2H2,1H3
InChIKeyPQAROWYBUOCQFW-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.05
Rot. Bonds2

About ethyl 2-cyano-2-cyclohepta-2,4,6-trien-1-ylideneacetate

ethyl 2-cyano-2-cyclohepta-2,4,6-trien-1-ylideneacetate (PubChem CID 599517) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is ethyl 2-cyano-2-cyclohepta-2,4,6-trien-1-ylideneacetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-cyclohepta-2,4,6-trien-1-ylideneacetate
PubChem CID599517
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Nameethyl 2-cyano-2-cyclohepta-2,4,6-trien-1-ylideneacetate
SMILESCCOC(=O)C(C#N)=C1C=CC=CC=C1
InChIInChI=1S/C12H11NO2/c1-2-15-12(14)11(9-13)10-7-5-3-4-6-8-10/h3-8H,2H2,1H3
InChIKeyPQAROWYBUOCQFW-UHFFFAOYSA-N
XLogP2.05
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-cyclohepta-2,4,6-trien-1-ylideneacetate?
The IUPAC name of ethyl 2-cyano-2-cyclohepta-2,4,6-trien-1-ylideneacetate (CID 599517) is ethyl 2-cyano-2-cyclohepta-2,4,6-trien-1-ylideneacetate.
What is the SMILES notation for ethyl 2-cyano-2-cyclohepta-2,4,6-trien-1-ylideneacetate?
The canonical SMILES for ethyl 2-cyano-2-cyclohepta-2,4,6-trien-1-ylideneacetate is CCOC(=O)C(C#N)=C1C=CC=CC=C1.
What is the InChIKey of ethyl 2-cyano-2-cyclohepta-2,4,6-trien-1-ylideneacetate?
The InChIKey is PQAROWYBUOCQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-2-15-12(14)11(9-13)10-7-5-3-4-6-8-10/h3-8H,2H2,1H3.
What are the key properties of ethyl 2-cyano-2-cyclohepta-2,4,6-trien-1-ylideneacetate?
ethyl 2-cyano-2-cyclohepta-2,4,6-trien-1-ylideneacetate has a molecular weight of 201.22 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 ethyl 2-cyano-2-cyclohepta-2,4,6-trien-1-ylideneacetate is sourced from PubChem (CID 599517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).