4-acetyloxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid

C8H9NO5 — CID 21054191

IUPAC4-acetyloxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCC(=O)OC1=C(C(=O)O)CN(C)C1=O
InChIInChI=1S/C8H9NO5/c1-4(10)14-6-5(8(12)13)3-9(2)7(6)11/h3H2,1-2H3,(H,12,13)
InChIKeyPWVNHHFEWROMTK-UHFFFAOYSA-N
MW199.16 g/mol
LogP-0.64
Rot. Bonds2

About 4-acetyloxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid

4-acetyloxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid (PubChem CID 21054191) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is 4-acetyloxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-acetyloxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid
PubChem CID21054191
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Name4-acetyloxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCC(=O)OC1=C(C(=O)O)CN(C)C1=O
InChIInChI=1S/C8H9NO5/c1-4(10)14-6-5(8(12)13)3-9(2)7(6)11/h3H2,1-2H3,(H,12,13)
InChIKeyPWVNHHFEWROMTK-UHFFFAOYSA-N
XLogP-0.64
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-acetyloxy-1-methyl-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 4-acetyloxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-acetyloxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid (CID 21054191) is 4-acetyloxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-acetyloxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-acetyloxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid is CC(=O)OC1=C(C(=O)O)CN(C)C1=O.
What is the InChIKey of 4-acetyloxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid?
The InChIKey is PWVNHHFEWROMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5/c1-4(10)14-6-5(8(12)13)3-9(2)7(6)11/h3H2,1-2H3,(H,12,13).
What are the key properties of 4-acetyloxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid?
4-acetyloxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid has a molecular weight of 199.16 g/mol, XLogP of -0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 21054191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).