ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate

C12H15NO2 — CID 21305

IUPACethyl 2-cyano-3,3-dicyclopropylprop-2-enoate
SMILESCCOC(=O)C(C#N)=C(C1CC1)C1CC1
InChIInChI=1S/C12H15NO2/c1-2-15-12(14)10(7-13)11(8-3-4-8)9-5-6-9/h8-9H,2-6H2,1H3
InChIKeyRQAYYABCYWSDRY-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.19
Rot. Bonds4

About ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate

ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate (PubChem CID 21305) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3,3-dicyclopropylprop-2-enoate
PubChem CID21305
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Nameethyl 2-cyano-3,3-dicyclopropylprop-2-enoate
SMILESCCOC(=O)C(C#N)=C(C1CC1)C1CC1
InChIInChI=1S/C12H15NO2/c1-2-15-12(14)10(7-13)11(8-3-4-8)9-5-6-9/h8-9H,2-6H2,1H3
InChIKeyRQAYYABCYWSDRY-UHFFFAOYSA-N
XLogP2.19
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.19
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 (E)-2-cyano-3-cyclohexylpent-2-enoate
CID 21153318
ethyl 3,3-dicyano-2-cyclopropylprop-2-enoate
CID 118561717
ethyl (E)-2-cyano-3-methylpent-2-enoate
CID 3034577
ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate
CID 14173175
diethyl 2-cyano-3-hydroxybut-2-enedioate
CID 72531814
ethyl (E)-2-cyano-3-ethylhept-2-enoate
CID 5381376
ethyl (E)-2-cyano-4-cyclopentyl-3-methylbut-2-enoate
CID 95004581
CID 159853173
CID 159853173
ethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate
CID 169440147
ethyl 2-cyclopropyl-2-oxoacetate
CID 18370816
sodium;ethyl (Z)-2-cyano-4,4-difluoro-3-hydroxybut-2-enoate;hydride
CID 175011945
ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-6-methylhept-2-enoate
CID 54718914

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate?
The IUPAC name of ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate (CID 21305) is ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate is CCOC(=O)C(C#N)=C(C1CC1)C1CC1.
What is the InChIKey of ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate?
The InChIKey is RQAYYABCYWSDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-15-12(14)10(7-13)11(8-3-4-8)9-5-6-9/h8-9H,2-6H2,1H3.
What are the key properties of ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate?
ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate has a molecular weight of 205.26 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate is sourced from PubChem (CID 21305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).