ethyl 5-methyl-2-oxo-1-prop-2-enyl-3H-pyrrole-4-carboxylate

C11H15NO3 — CID 1130008

IUPACethyl 5-methyl-2-oxo-1-prop-2-enyl-3H-pyrrole-4-carboxylate
SMILESC=CCN1C(=O)CC(C(=O)OCC)=C1C
InChIInChI=1S/C11H15NO3/c1-4-6-12-8(3)9(7-10(12)13)11(14)15-5-2/h4H,1,5-7H2,2-3H3
InChIKeyGMWJJRIQTFQTEZ-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.24
Rot. Bonds4

About ethyl 5-methyl-2-oxo-1-prop-2-enyl-3H-pyrrole-4-carboxylate

ethyl 5-methyl-2-oxo-1-prop-2-enyl-3H-pyrrole-4-carboxylate (PubChem CID 1130008) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is ethyl 5-methyl-2-oxo-1-prop-2-enyl-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-oxo-1-prop-2-enyl-3H-pyrrole-4-carboxylate
PubChem CID1130008
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Nameethyl 5-methyl-2-oxo-1-prop-2-enyl-3H-pyrrole-4-carboxylate
SMILESC=CCN1C(=O)CC(C(=O)OCC)=C1C
InChIInChI=1S/C11H15NO3/c1-4-6-12-8(3)9(7-10(12)13)11(14)15-5-2/h4H,1,5-7H2,2-3H3
InChIKeyGMWJJRIQTFQTEZ-UHFFFAOYSA-N
XLogP1.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.24
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 ethyl 5-methyl-2-oxo-1-prop-2-enyl-3H-pyrrole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-oxo-1-prop-2-enyl-3H-pyrrole-4-carboxylate (CID 1130008) is ethyl 5-methyl-2-oxo-1-prop-2-enyl-3H-pyrrole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-oxo-1-prop-2-enyl-3H-pyrrole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-oxo-1-prop-2-enyl-3H-pyrrole-4-carboxylate is C=CCN1C(=O)CC(C(=O)OCC)=C1C.
What is the InChIKey of ethyl 5-methyl-2-oxo-1-prop-2-enyl-3H-pyrrole-4-carboxylate?
The InChIKey is GMWJJRIQTFQTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-4-6-12-8(3)9(7-10(12)13)11(14)15-5-2/h4H,1,5-7H2,2-3H3.
What are the key properties of ethyl 5-methyl-2-oxo-1-prop-2-enyl-3H-pyrrole-4-carboxylate?
ethyl 5-methyl-2-oxo-1-prop-2-enyl-3H-pyrrole-4-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-oxo-1-prop-2-enyl-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 1130008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).