prop-2-enyl 1-cyanocyclopropane-1-carboxylate

C8H9NO2 — CID 66735044

IUPACprop-2-enyl 1-cyanocyclopropane-1-carboxylate
SMILESC=CCOC(=O)C1(C#N)CC1
InChIInChI=1S/C8H9NO2/c1-2-5-11-7(10)8(6-9)3-4-8/h2H,1,3-5H2
InChIKeyXTSKCLALLMVXOO-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.02
Rot. Bonds3

About prop-2-enyl 1-cyanocyclopropane-1-carboxylate

prop-2-enyl 1-cyanocyclopropane-1-carboxylate (PubChem CID 66735044) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is prop-2-enyl 1-cyanocyclopropane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-cyanocyclopropane-1-carboxylate
PubChem CID66735044
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Nameprop-2-enyl 1-cyanocyclopropane-1-carboxylate
SMILESC=CCOC(=O)C1(C#N)CC1
InChIInChI=1S/C8H9NO2/c1-2-5-11-7(10)8(6-9)3-4-8/h2H,1,3-5H2
InChIKeyXTSKCLALLMVXOO-UHFFFAOYSA-N
XLogP1.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-cyanocyclopropane-1-carboxylate?
The IUPAC name of prop-2-enyl 1-cyanocyclopropane-1-carboxylate (CID 66735044) is prop-2-enyl 1-cyanocyclopropane-1-carboxylate.
What is the SMILES notation for prop-2-enyl 1-cyanocyclopropane-1-carboxylate?
The canonical SMILES for prop-2-enyl 1-cyanocyclopropane-1-carboxylate is C=CCOC(=O)C1(C#N)CC1.
What is the InChIKey of prop-2-enyl 1-cyanocyclopropane-1-carboxylate?
The InChIKey is XTSKCLALLMVXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-2-5-11-7(10)8(6-9)3-4-8/h2H,1,3-5H2.
What are the key properties of prop-2-enyl 1-cyanocyclopropane-1-carboxylate?
prop-2-enyl 1-cyanocyclopropane-1-carboxylate has a molecular weight of 151.16 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-cyanocyclopropane-1-carboxylate is sourced from PubChem (CID 66735044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).