1-ethyl-4-methoxy-5-oxo-2H-pyrrole-3-carboxylic acid

C8H11NO4 — CID 86728185

IUPAC1-ethyl-4-methoxy-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCCN1CC(C(=O)O)=C(OC)C1=O
InChIInChI=1S/C8H11NO4/c1-3-9-4-5(8(11)12)6(13-2)7(9)10/h3-4H2,1-2H3,(H,11,12)
InChIKeyODQWHYRIPGUSJO-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.17
Rot. Bonds3

About 1-ethyl-4-methoxy-5-oxo-2H-pyrrole-3-carboxylic acid

1-ethyl-4-methoxy-5-oxo-2H-pyrrole-3-carboxylic acid (PubChem CID 86728185) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 1-ethyl-4-methoxy-5-oxo-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-methoxy-5-oxo-2H-pyrrole-3-carboxylic acid
PubChem CID86728185
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name1-ethyl-4-methoxy-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCCN1CC(C(=O)O)=C(OC)C1=O
InChIInChI=1S/C8H11NO4/c1-3-9-4-5(8(11)12)6(13-2)7(9)10/h3-4H2,1-2H3,(H,11,12)
InChIKeyODQWHYRIPGUSJO-UHFFFAOYSA-N
XLogP-0.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-ethyl-4-methoxy-5-oxo-2H-pyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methoxy-5-oxo-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 1-ethyl-4-methoxy-5-oxo-2H-pyrrole-3-carboxylic acid (CID 86728185) is 1-ethyl-4-methoxy-5-oxo-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-methoxy-5-oxo-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-4-methoxy-5-oxo-2H-pyrrole-3-carboxylic acid is CCN1CC(C(=O)O)=C(OC)C1=O.
What is the InChIKey of 1-ethyl-4-methoxy-5-oxo-2H-pyrrole-3-carboxylic acid?
The InChIKey is ODQWHYRIPGUSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-3-9-4-5(8(11)12)6(13-2)7(9)10/h3-4H2,1-2H3,(H,11,12).
What are the key properties of 1-ethyl-4-methoxy-5-oxo-2H-pyrrole-3-carboxylic acid?
1-ethyl-4-methoxy-5-oxo-2H-pyrrole-3-carboxylic acid has a molecular weight of 185.18 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methoxy-5-oxo-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 86728185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).