1-(carboxymethyl)-2-oxo-3H-pyrrole-4-carboxylic acid

C7H7NO5 — CID 83817410

IUPAC1-(carboxymethyl)-2-oxo-3H-pyrrole-4-carboxylic acid
SMILESO=C(O)CN1C=C(C(=O)O)CC1=O
InChIInChI=1S/C7H7NO5/c9-5-1-4(7(12)13)2-8(5)3-6(10)11/h2H,1,3H2,(H,10,11)(H,12,13)
InChIKeyTYNBHECFYDKBAS-UHFFFAOYSA-N
MW185.13 g/mol
LogP-0.73
Rot. Bonds3

About 1-(carboxymethyl)-2-oxo-3H-pyrrole-4-carboxylic acid

1-(carboxymethyl)-2-oxo-3H-pyrrole-4-carboxylic acid (PubChem CID 83817410) has the molecular formula C7H7NO5 and a molecular weight of 185.13 g/mol. Its IUPAC name is 1-(carboxymethyl)-2-oxo-3H-pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-2-oxo-3H-pyrrole-4-carboxylic acid
PubChem CID83817410
Molecular FormulaC7H7NO5
Molecular Weight185.13 g/mol
Exact Mass185.03
IUPAC Name1-(carboxymethyl)-2-oxo-3H-pyrrole-4-carboxylic acid
SMILESO=C(O)CN1C=C(C(=O)O)CC1=O
InChIInChI=1S/C7H7NO5/c9-5-1-4(7(12)13)2-8(5)3-6(10)11/h2H,1,3H2,(H,10,11)(H,12,13)
InChIKeyTYNBHECFYDKBAS-UHFFFAOYSA-N
XLogP-0.73
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.13
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(carboxymethyl)-2-oxo-3H-pyrrole-4-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-(carboxymethyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-2-oxo-3H-pyrrole-4-carboxylic acid (CID 83817410) is 1-(carboxymethyl)-2-oxo-3H-pyrrole-4-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-2-oxo-3H-pyrrole-4-carboxylic acid is O=C(O)CN1C=C(C(=O)O)CC1=O.
What is the InChIKey of 1-(carboxymethyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
The InChIKey is TYNBHECFYDKBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO5/c9-5-1-4(7(12)13)2-8(5)3-6(10)11/h2H,1,3H2,(H,10,11)(H,12,13).
What are the key properties of 1-(carboxymethyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
1-(carboxymethyl)-2-oxo-3H-pyrrole-4-carboxylic acid has a molecular weight of 185.13 g/mol, XLogP of -0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-2-oxo-3H-pyrrole-4-carboxylic acid is sourced from PubChem (CID 83817410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).