ethyl 2-ethanimidoylcyclopropane-1-carboxylate

C8H13NO2 — CID 57312649

IUPACethyl 2-ethanimidoylcyclopropane-1-carboxylate
SMILES[H]/N=C(\C)C1CC1C(=O)OCC
InChIInChI=1S/C8H13NO2/c1-3-11-8(10)7-4-6(7)5(2)9/h6-7,9H,3-4H2,1-2H3/b9-5+
InChIKeyXAGBHXNMSZVAAK-WEVVVXLNSA-N
MW155.20 g/mol
LogP1.23
Rot. Bonds3

About ethyl 2-ethanimidoylcyclopropane-1-carboxylate

ethyl 2-ethanimidoylcyclopropane-1-carboxylate (PubChem CID 57312649) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is ethyl 2-ethanimidoylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethanimidoylcyclopropane-1-carboxylate
PubChem CID57312649
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Nameethyl 2-ethanimidoylcyclopropane-1-carboxylate
SMILES[H]/N=C(\C)C1CC1C(=O)OCC
InChIInChI=1S/C8H13NO2/c1-3-11-8(10)7-4-6(7)5(2)9/h6-7,9H,3-4H2,1-2H3/b9-5+
InChIKeyXAGBHXNMSZVAAK-WEVVVXLNSA-N
XLogP1.23
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethanimidoylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-ethanimidoylcyclopropane-1-carboxylate (CID 57312649) is ethyl 2-ethanimidoylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-ethanimidoylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-ethanimidoylcyclopropane-1-carboxylate is [H]/N=C(\C)C1CC1C(=O)OCC.
What is the InChIKey of ethyl 2-ethanimidoylcyclopropane-1-carboxylate?
The InChIKey is XAGBHXNMSZVAAK-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-11-8(10)7-4-6(7)5(2)9/h6-7,9H,3-4H2,1-2H3/b9-5+.
What are the key properties of ethyl 2-ethanimidoylcyclopropane-1-carboxylate?
ethyl 2-ethanimidoylcyclopropane-1-carboxylate has a molecular weight of 155.20 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethanimidoylcyclopropane-1-carboxylate is sourced from PubChem (CID 57312649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).