3-methyl-5-oxo-2H-pyrrole-1,2-dicarboxylic acid

C7H7NO5 — CID 90870283

IUPAC3-methyl-5-oxo-2H-pyrrole-1,2-dicarboxylic acid
SMILESCC1=CC(=O)N(C(=O)O)C1C(=O)O
InChIInChI=1S/C7H7NO5/c1-3-2-4(9)8(7(12)13)5(3)6(10)11/h2,5H,1H3,(H,10,11)(H,12,13)
InChIKeyWCTZUNGCKPECNT-UHFFFAOYSA-N
MW185.13 g/mol
LogP-0.09
Rot. Bonds1

About 3-methyl-5-oxo-2H-pyrrole-1,2-dicarboxylic acid

3-methyl-5-oxo-2H-pyrrole-1,2-dicarboxylic acid (PubChem CID 90870283) has the molecular formula C7H7NO5 and a molecular weight of 185.13 g/mol. Its IUPAC name is 3-methyl-5-oxo-2H-pyrrole-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-methyl-5-oxo-2H-pyrrole-1,2-dicarboxylic acid
PubChem CID90870283
Molecular FormulaC7H7NO5
Molecular Weight185.13 g/mol
Exact Mass185.03
IUPAC Name3-methyl-5-oxo-2H-pyrrole-1,2-dicarboxylic acid
SMILESCC1=CC(=O)N(C(=O)O)C1C(=O)O
InChIInChI=1S/C7H7NO5/c1-3-2-4(9)8(7(12)13)5(3)6(10)11/h2,5H,1H3,(H,10,11)(H,12,13)
InChIKeyWCTZUNGCKPECNT-UHFFFAOYSA-N
XLogP-0.09
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.13
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-2H-pyrrole-1,2-dicarboxylic acid?
The IUPAC name of 3-methyl-5-oxo-2H-pyrrole-1,2-dicarboxylic acid (CID 90870283) is 3-methyl-5-oxo-2H-pyrrole-1,2-dicarboxylic acid.
What is the SMILES notation for 3-methyl-5-oxo-2H-pyrrole-1,2-dicarboxylic acid?
The canonical SMILES for 3-methyl-5-oxo-2H-pyrrole-1,2-dicarboxylic acid is CC1=CC(=O)N(C(=O)O)C1C(=O)O.
What is the InChIKey of 3-methyl-5-oxo-2H-pyrrole-1,2-dicarboxylic acid?
The InChIKey is WCTZUNGCKPECNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO5/c1-3-2-4(9)8(7(12)13)5(3)6(10)11/h2,5H,1H3,(H,10,11)(H,12,13).
What are the key properties of 3-methyl-5-oxo-2H-pyrrole-1,2-dicarboxylic acid?
3-methyl-5-oxo-2H-pyrrole-1,2-dicarboxylic acid has a molecular weight of 185.13 g/mol, XLogP of -0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-2H-pyrrole-1,2-dicarboxylic acid is sourced from PubChem (CID 90870283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).