ethyl 3-[N-(4-bromophenyl)-C-ethoxycarbonimidoyl]oxirane-2-carboxylate

C14H16BrNO4 — CID 88736294

IUPACethyl 3-[N-(4-bromophenyl)-C-ethoxycarbonimidoyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1/C(=N/c1ccc(Br)cc1)OCC
InChIInChI=1S/C14H16BrNO4/c1-3-18-13(11-12(20-11)14(17)19-4-2)16-10-7-5-9(15)6-8-10/h5-8,11-12H,3-4H2,1-2H3/b16-13-
InChIKeyDDFIXMUYCFALTQ-SSZFMOIBSA-N
MW342.19 g/mol
LogP2.85
Rot. Bonds5

About ethyl 3-[N-(4-bromophenyl)-C-ethoxycarbonimidoyl]oxirane-2-carboxylate

ethyl 3-[N-(4-bromophenyl)-C-ethoxycarbonimidoyl]oxirane-2-carboxylate (PubChem CID 88736294) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is ethyl 3-[N-(4-bromophenyl)-C-ethoxycarbonimidoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[N-(4-bromophenyl)-C-ethoxycarbonimidoyl]oxirane-2-carboxylate
PubChem CID88736294
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Nameethyl 3-[N-(4-bromophenyl)-C-ethoxycarbonimidoyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1/C(=N/c1ccc(Br)cc1)OCC
InChIInChI=1S/C14H16BrNO4/c1-3-18-13(11-12(20-11)14(17)19-4-2)16-10-7-5-9(15)6-8-10/h5-8,11-12H,3-4H2,1-2H3/b16-13-
InChIKeyDDFIXMUYCFALTQ-SSZFMOIBSA-N
XLogP2.85
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[N-(4-bromophenyl)-C-ethoxycarbonimidoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl 3-[N-(4-bromophenyl)-C-ethoxycarbonimidoyl]oxirane-2-carboxylate (CID 88736294) is ethyl 3-[N-(4-bromophenyl)-C-ethoxycarbonimidoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-[N-(4-bromophenyl)-C-ethoxycarbonimidoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl 3-[N-(4-bromophenyl)-C-ethoxycarbonimidoyl]oxirane-2-carboxylate is CCOC(=O)C1OC1/C(=N/c1ccc(Br)cc1)OCC.
What is the InChIKey of ethyl 3-[N-(4-bromophenyl)-C-ethoxycarbonimidoyl]oxirane-2-carboxylate?
The InChIKey is DDFIXMUYCFALTQ-SSZFMOIBSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-3-18-13(11-12(20-11)14(17)19-4-2)16-10-7-5-9(15)6-8-10/h5-8,11-12H,3-4H2,1-2H3/b16-13-.
What are the key properties of ethyl 3-[N-(4-bromophenyl)-C-ethoxycarbonimidoyl]oxirane-2-carboxylate?
ethyl 3-[N-(4-bromophenyl)-C-ethoxycarbonimidoyl]oxirane-2-carboxylate has a molecular weight of 342.19 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[N-(4-bromophenyl)-C-ethoxycarbonimidoyl]oxirane-2-carboxylate is sourced from PubChem (CID 88736294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).