ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate

C12H15NO4 — CID 5383641

IUPACethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)/C=C/c1ccc(C(=O)OCC)[nH]1
InChIInChI=1S/C12H15NO4/c1-3-16-11(14)8-6-9-5-7-10(13-9)12(15)17-4-2/h5-8,13H,3-4H2,1-2H3/b8-6+
InChIKeyAAJYCHBLTARBTA-SOFGYWHQSA-N
MW237.25 g/mol
LogP1.77
Rot. Bonds5

About ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate

ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate (PubChem CID 5383641) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate
PubChem CID5383641
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Nameethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)/C=C/c1ccc(C(=O)OCC)[nH]1
InChIInChI=1S/C12H15NO4/c1-3-16-11(14)8-6-9-5-7-10(13-9)12(15)17-4-2/h5-8,13H,3-4H2,1-2H3/b8-6+
InChIKeyAAJYCHBLTARBTA-SOFGYWHQSA-N
XLogP1.77
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate (CID 5383641) is ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate is CCOC(=O)/C=C/c1ccc(C(=O)OCC)[nH]1.
What is the InChIKey of ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate?
The InChIKey is AAJYCHBLTARBTA-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-16-11(14)8-6-9-5-7-10(13-9)12(15)17-4-2/h5-8,13H,3-4H2,1-2H3/b8-6+.
What are the key properties of ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate?
ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate has a molecular weight of 237.25 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 5383641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).