ethyl 2-cyano-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)acetate

C15H21NO2 — CID 3825757

IUPACethyl 2-cyano-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)acetate
SMILESCCOC(=O)C(C#N)=C1CC2CC1C(C)C2(C)C
InChIInChI=1S/C15H21NO2/c1-5-18-14(17)13(8-16)12-7-10-6-11(12)9(2)15(10,3)4/h9-11H,5-7H2,1-4H3
InChIKeyBSAGGPIZZBRQIX-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.07
Rot. Bonds2

About ethyl 2-cyano-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)acetate

ethyl 2-cyano-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)acetate (PubChem CID 3825757) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethyl 2-cyano-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)acetate
PubChem CID3825757
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameethyl 2-cyano-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)acetate
SMILESCCOC(=O)C(C#N)=C1CC2CC1C(C)C2(C)C
InChIInChI=1S/C15H21NO2/c1-5-18-14(17)13(8-16)12-7-10-6-11(12)9(2)15(10,3)4/h9-11H,5-7H2,1-4H3
InChIKeyBSAGGPIZZBRQIX-UHFFFAOYSA-N
XLogP3.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.07
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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Related Compounds

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methyl (E)-2-cyano-3-[(1S,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)acetate?
The IUPAC name of ethyl 2-cyano-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)acetate (CID 3825757) is ethyl 2-cyano-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)acetate?
The canonical SMILES for ethyl 2-cyano-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)acetate is CCOC(=O)C(C#N)=C1CC2CC1C(C)C2(C)C.
What is the InChIKey of ethyl 2-cyano-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)acetate?
The InChIKey is BSAGGPIZZBRQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-5-18-14(17)13(8-16)12-7-10-6-11(12)9(2)15(10,3)4/h9-11H,5-7H2,1-4H3.
What are the key properties of ethyl 2-cyano-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)acetate?
ethyl 2-cyano-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)acetate has a molecular weight of 247.34 g/mol, XLogP of 3.07, 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-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)acetate is sourced from PubChem (CID 3825757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).