4-ethoxy-5-oxo-1,2-dihydropyrrole-3-carboxylic acid

C7H9NO4 — CID 20623749

IUPAC4-ethoxy-5-oxo-1,2-dihydropyrrole-3-carboxylic acid
SMILESCCOC1=C(C(=O)O)CNC1=O
InChIInChI=1S/C7H9NO4/c1-2-12-5-4(7(10)11)3-8-6(5)9/h2-3H2,1H3,(H,8,9)(H,10,11)
InChIKeyXJHZHWPJDRNCOS-UHFFFAOYSA-N
MW171.15 g/mol
LogP-0.51
Rot. Bonds3

About 4-ethoxy-5-oxo-1,2-dihydropyrrole-3-carboxylic acid

4-ethoxy-5-oxo-1,2-dihydropyrrole-3-carboxylic acid (PubChem CID 20623749) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 4-ethoxy-5-oxo-1,2-dihydropyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-ethoxy-5-oxo-1,2-dihydropyrrole-3-carboxylic acid
PubChem CID20623749
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name4-ethoxy-5-oxo-1,2-dihydropyrrole-3-carboxylic acid
SMILESCCOC1=C(C(=O)O)CNC1=O
InChIInChI=1S/C7H9NO4/c1-2-12-5-4(7(10)11)3-8-6(5)9/h2-3H2,1H3,(H,8,9)(H,10,11)
InChIKeyXJHZHWPJDRNCOS-UHFFFAOYSA-N
XLogP-0.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-oxo-1,2-dihydropyrrole-3-carboxylic acid?
The IUPAC name of 4-ethoxy-5-oxo-1,2-dihydropyrrole-3-carboxylic acid (CID 20623749) is 4-ethoxy-5-oxo-1,2-dihydropyrrole-3-carboxylic acid.
What is the SMILES notation for 4-ethoxy-5-oxo-1,2-dihydropyrrole-3-carboxylic acid?
The canonical SMILES for 4-ethoxy-5-oxo-1,2-dihydropyrrole-3-carboxylic acid is CCOC1=C(C(=O)O)CNC1=O.
What is the InChIKey of 4-ethoxy-5-oxo-1,2-dihydropyrrole-3-carboxylic acid?
The InChIKey is XJHZHWPJDRNCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-2-12-5-4(7(10)11)3-8-6(5)9/h2-3H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 4-ethoxy-5-oxo-1,2-dihydropyrrole-3-carboxylic acid?
4-ethoxy-5-oxo-1,2-dihydropyrrole-3-carboxylic acid has a molecular weight of 171.15 g/mol, XLogP of -0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-oxo-1,2-dihydropyrrole-3-carboxylic acid is sourced from PubChem (CID 20623749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).