ethyl (2E)-2-cyano-2-[(2R)-2-methylcyclohexylidene]acetate

C12H17NO2 — CID 92959303

IUPACethyl (2E)-2-cyano-2-[(2R)-2-methylcyclohexylidene]acetate
SMILESCCOC(=O)/C(C#N)=C1\CCCC[C@H]1C
InChIInChI=1S/C12H17NO2/c1-3-15-12(14)11(8-13)10-7-5-4-6-9(10)2/h9H,3-7H2,1-2H3/b11-10+/t9-/m1/s1
InChIKeyKVCLNYLAXSCYAP-HNLKAFMCSA-N
MW207.27 g/mol
LogP2.58
Rot. Bonds2

About ethyl (2E)-2-cyano-2-[(2R)-2-methylcyclohexylidene]acetate

ethyl (2E)-2-cyano-2-[(2R)-2-methylcyclohexylidene]acetate (PubChem CID 92959303) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-[(2R)-2-methylcyclohexylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-[(2R)-2-methylcyclohexylidene]acetate
PubChem CID92959303
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nameethyl (2E)-2-cyano-2-[(2R)-2-methylcyclohexylidene]acetate
SMILESCCOC(=O)/C(C#N)=C1\CCCC[C@H]1C
InChIInChI=1S/C12H17NO2/c1-3-15-12(14)11(8-13)10-7-5-4-6-9(10)2/h9H,3-7H2,1-2H3/b11-10+/t9-/m1/s1
InChIKeyKVCLNYLAXSCYAP-HNLKAFMCSA-N
XLogP2.58
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
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 2-cyano-2-[2-(2-ethoxy-2-oxoethyl)cyclohexylidene]acetate
CID 70845171
ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]-2-cyanoacetate
CID 59077299
ethyl 2-cyano-2-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]acetate
CID 11869551
ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate
CID 43835130
ethyl 2-cyano-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexylidene]acetate
CID 3360903
ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate
CID 130556761
ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclooctyl]-3-methylsulfanylprop-2-enoate
CID 43835125
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-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)acetate
CID 3825757
ethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate
CID 4624992
ethyl (E)-2-cyano-3-cyclohexylpent-2-enoate
CID 21153318
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-cyano-2-[(2R)-2-methylcyclohexylidene]acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-[(2R)-2-methylcyclohexylidene]acetate (CID 92959303) is ethyl (2E)-2-cyano-2-[(2R)-2-methylcyclohexylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-[(2R)-2-methylcyclohexylidene]acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-[(2R)-2-methylcyclohexylidene]acetate is CCOC(=O)/C(C#N)=C1\CCCC[C@H]1C.
What is the InChIKey of ethyl (2E)-2-cyano-2-[(2R)-2-methylcyclohexylidene]acetate?
The InChIKey is KVCLNYLAXSCYAP-HNLKAFMCSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-15-12(14)11(8-13)10-7-5-4-6-9(10)2/h9H,3-7H2,1-2H3/b11-10+/t9-/m1/s1.
What are the key properties of ethyl (2E)-2-cyano-2-[(2R)-2-methylcyclohexylidene]acetate?
ethyl (2E)-2-cyano-2-[(2R)-2-methylcyclohexylidene]acetate has a molecular weight of 207.27 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-cyano-2-[(2R)-2-methylcyclohexylidene]acetate is sourced from PubChem (CID 92959303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).