ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]-2-cyanoacetate

C13H17NO2 — CID 59077299

IUPACethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]-2-cyanoacetate
SMILESCCOC(=O)/C(C#N)=C1\C[C@@H]2CCCC[C@H]12
InChIInChI=1S/C13H17NO2/c1-2-16-13(15)12(8-14)11-7-9-5-3-4-6-10(9)11/h9-10H,2-7H2,1H3/b12-11+/t9-,10-/m0/s1
InChIKeySJTYTUPHGNIPRS-UIMDQTJZSA-N
MW219.28 g/mol
LogP2.58
Rot. Bonds2

About ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]-2-cyanoacetate

ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]-2-cyanoacetate (PubChem CID 59077299) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]-2-cyanoacetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]-2-cyanoacetate
PubChem CID59077299
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nameethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]-2-cyanoacetate
SMILESCCOC(=O)/C(C#N)=C1\C[C@@H]2CCCC[C@H]12
InChIInChI=1S/C13H17NO2/c1-2-16-13(15)12(8-14)11-7-9-5-3-4-6-10(9)11/h9-10H,2-7H2,1H3/b12-11+/t9-,10-/m0/s1
InChIKeySJTYTUPHGNIPRS-UIMDQTJZSA-N
XLogP2.58
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.58
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

ethyl (2E)-2-cyano-2-[(2R)-2-methylcyclohexylidene]acetate
CID 92959303
ethyl 2-cyano-2-[2-(2-ethoxy-2-oxoethyl)cyclohexylidene]acetate
CID 70845171
ethyl 2-cyano-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)acetate
CID 3825757
ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate
CID 130556761
ethyl 2-cyano-2-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]acetate
CID 11869551
ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]acetate
CID 59077267
ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate
CID 43835130
methyl (E)-2-cyano-3-[(1S,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate
CID 27276429
ethyl 2-cyano-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexylidene]acetate
CID 3360903
ethyl (2Z)-2-cyano-2-[(5E)-5-[(cyclohexylamino)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 58623970
ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate
CID 21305
ethyl 2-cyano-2-[2,3-di(piperidin-1-yl)cycloprop-2-en-1-ylidene]acetate
CID 134982569

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]-2-cyanoacetate?
The IUPAC name of ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]-2-cyanoacetate (CID 59077299) is ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]-2-cyanoacetate.
What is the SMILES notation for ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]-2-cyanoacetate?
The canonical SMILES for ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]-2-cyanoacetate is CCOC(=O)/C(C#N)=C1\C[C@@H]2CCCC[C@H]12.
What is the InChIKey of ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]-2-cyanoacetate?
The InChIKey is SJTYTUPHGNIPRS-UIMDQTJZSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-16-13(15)12(8-14)11-7-9-5-3-4-6-10(9)11/h9-10H,2-7H2,1H3/b12-11+/t9-,10-/m0/s1.
What are the key properties of ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]-2-cyanoacetate?
ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]-2-cyanoacetate has a molecular weight of 219.28 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]-2-cyanoacetate is sourced from PubChem (CID 59077299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).