2-(1-cyano-2-ethenylcyclopropanecarbonyl)oxyethyl 1-cyano-2-ethenylcyclopropane-1-carboxylate

C16H16N2O4 — CID 118199304

IUPAC2-(1-cyano-2-ethenylcyclopropanecarbonyl)oxyethyl 1-cyano-2-ethenylcyclopropane-1-carboxylate
SMILESC=CC1CC1(C#N)C(=O)OCCOC(=O)C1(C#N)CC1C=C
InChIInChI=1S/C16H16N2O4/c1-3-11-7-15(11,9-17)13(19)21-5-6-22-14(20)16(10-18)8-12(16)4-2/h3-4,11-12H,1-2,5-8H2
InChIKeyCAKOYDJSKQNSIY-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.50
Rot. Bonds7

About 2-(1-cyano-2-ethenylcyclopropanecarbonyl)oxyethyl 1-cyano-2-ethenylcyclopropane-1-carboxylate

2-(1-cyano-2-ethenylcyclopropanecarbonyl)oxyethyl 1-cyano-2-ethenylcyclopropane-1-carboxylate (PubChem CID 118199304) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-(1-cyano-2-ethenylcyclopropanecarbonyl)oxyethyl 1-cyano-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name2-(1-cyano-2-ethenylcyclopropanecarbonyl)oxyethyl 1-cyano-2-ethenylcyclopropane-1-carboxylate
PubChem CID118199304
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name2-(1-cyano-2-ethenylcyclopropanecarbonyl)oxyethyl 1-cyano-2-ethenylcyclopropane-1-carboxylate
SMILESC=CC1CC1(C#N)C(=O)OCCOC(=O)C1(C#N)CC1C=C
InChIInChI=1S/C16H16N2O4/c1-3-11-7-15(11,9-17)13(19)21-5-6-22-14(20)16(10-18)8-12(16)4-2/h3-4,11-12H,1-2,5-8H2
InChIKeyCAKOYDJSKQNSIY-UHFFFAOYSA-N
XLogP1.50
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyano-2-ethenylcyclopropanecarbonyl)oxyethyl 1-cyano-2-ethenylcyclopropane-1-carboxylate?
The IUPAC name of 2-(1-cyano-2-ethenylcyclopropanecarbonyl)oxyethyl 1-cyano-2-ethenylcyclopropane-1-carboxylate (CID 118199304) is 2-(1-cyano-2-ethenylcyclopropanecarbonyl)oxyethyl 1-cyano-2-ethenylcyclopropane-1-carboxylate.
What is the SMILES notation for 2-(1-cyano-2-ethenylcyclopropanecarbonyl)oxyethyl 1-cyano-2-ethenylcyclopropane-1-carboxylate?
The canonical SMILES for 2-(1-cyano-2-ethenylcyclopropanecarbonyl)oxyethyl 1-cyano-2-ethenylcyclopropane-1-carboxylate is C=CC1CC1(C#N)C(=O)OCCOC(=O)C1(C#N)CC1C=C.
What is the InChIKey of 2-(1-cyano-2-ethenylcyclopropanecarbonyl)oxyethyl 1-cyano-2-ethenylcyclopropane-1-carboxylate?
The InChIKey is CAKOYDJSKQNSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-3-11-7-15(11,9-17)13(19)21-5-6-22-14(20)16(10-18)8-12(16)4-2/h3-4,11-12H,1-2,5-8H2.
What are the key properties of 2-(1-cyano-2-ethenylcyclopropanecarbonyl)oxyethyl 1-cyano-2-ethenylcyclopropane-1-carboxylate?
2-(1-cyano-2-ethenylcyclopropanecarbonyl)oxyethyl 1-cyano-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyano-2-ethenylcyclopropanecarbonyl)oxyethyl 1-cyano-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 118199304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).