3-acetyl-2H-pyrrole-5-carboxylic acid

C7H7NO3 — CID 125371956

IUPAC3-acetyl-2H-pyrrole-5-carboxylic acid
SMILESCC(=O)C1=CC(C(=O)O)=NC1
InChIInChI=1S/C7H7NO3/c1-4(9)5-2-6(7(10)11)8-3-5/h2H,3H2,1H3,(H,10,11)
InChIKeyNFVVBAOWDSEWEC-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.04
Rot. Bonds2

About 3-acetyl-2H-pyrrole-5-carboxylic acid

3-acetyl-2H-pyrrole-5-carboxylic acid (PubChem CID 125371956) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is 3-acetyl-2H-pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-2H-pyrrole-5-carboxylic acid
PubChem CID125371956
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Name3-acetyl-2H-pyrrole-5-carboxylic acid
SMILESCC(=O)C1=CC(C(=O)O)=NC1
InChIInChI=1S/C7H7NO3/c1-4(9)5-2-6(7(10)11)8-3-5/h2H,3H2,1H3,(H,10,11)
InChIKeyNFVVBAOWDSEWEC-UHFFFAOYSA-N
XLogP0.04
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-acetyl-2H-pyrrole-5-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 3-acetyl-2H-pyrrole-5-carboxylic acid?
The IUPAC name of 3-acetyl-2H-pyrrole-5-carboxylic acid (CID 125371956) is 3-acetyl-2H-pyrrole-5-carboxylic acid.
What is the SMILES notation for 3-acetyl-2H-pyrrole-5-carboxylic acid?
The canonical SMILES for 3-acetyl-2H-pyrrole-5-carboxylic acid is CC(=O)C1=CC(C(=O)O)=NC1.
What is the InChIKey of 3-acetyl-2H-pyrrole-5-carboxylic acid?
The InChIKey is NFVVBAOWDSEWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3/c1-4(9)5-2-6(7(10)11)8-3-5/h2H,3H2,1H3,(H,10,11).
What are the key properties of 3-acetyl-2H-pyrrole-5-carboxylic acid?
3-acetyl-2H-pyrrole-5-carboxylic acid has a molecular weight of 153.14 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2H-pyrrole-5-carboxylic acid is sourced from PubChem (CID 125371956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).