ethyl 4-propanimidoylcyclobutene-1-carboxylate

C10H15NO2 — CID 121480514

IUPACethyl 4-propanimidoylcyclobutene-1-carboxylate
SMILES[H]/N=C(\CC)C1CC=C1C(=O)OCC
InChIInChI=1S/C10H15NO2/c1-3-9(11)7-5-6-8(7)10(12)13-4-2/h6-7,11H,3-5H2,1-2H3/b11-9+
InChIKeyBDXMFLVKKXLNRP-PKNBQFBNSA-N
MW181.23 g/mol
LogP1.93
Rot. Bonds4

About ethyl 4-propanimidoylcyclobutene-1-carboxylate

ethyl 4-propanimidoylcyclobutene-1-carboxylate (PubChem CID 121480514) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is ethyl 4-propanimidoylcyclobutene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-propanimidoylcyclobutene-1-carboxylate
PubChem CID121480514
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Nameethyl 4-propanimidoylcyclobutene-1-carboxylate
SMILES[H]/N=C(\CC)C1CC=C1C(=O)OCC
InChIInChI=1S/C10H15NO2/c1-3-9(11)7-5-6-8(7)10(12)13-4-2/h6-7,11H,3-5H2,1-2H3/b11-9+
InChIKeyBDXMFLVKKXLNRP-PKNBQFBNSA-N
XLogP1.93
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.93
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 4-propanimidoylcyclobutene-1-carboxylate?
The IUPAC name of ethyl 4-propanimidoylcyclobutene-1-carboxylate (CID 121480514) is ethyl 4-propanimidoylcyclobutene-1-carboxylate.
What is the SMILES notation for ethyl 4-propanimidoylcyclobutene-1-carboxylate?
The canonical SMILES for ethyl 4-propanimidoylcyclobutene-1-carboxylate is [H]/N=C(\CC)C1CC=C1C(=O)OCC.
What is the InChIKey of ethyl 4-propanimidoylcyclobutene-1-carboxylate?
The InChIKey is BDXMFLVKKXLNRP-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-9(11)7-5-6-8(7)10(12)13-4-2/h6-7,11H,3-5H2,1-2H3/b11-9+.
What are the key properties of ethyl 4-propanimidoylcyclobutene-1-carboxylate?
ethyl 4-propanimidoylcyclobutene-1-carboxylate has a molecular weight of 181.23 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-propanimidoylcyclobutene-1-carboxylate is sourced from PubChem (CID 121480514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).