5-acetyl-3,4-dimethyl-1H-pyrrole-2-carboxylic acid

C9H11NO3 — CID 22332362

IUPAC5-acetyl-3,4-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCC(=O)c1[nH]c(C(=O)O)c(C)c1C
InChIInChI=1S/C9H11NO3/c1-4-5(2)8(9(12)13)10-7(4)6(3)11/h10H,1-3H3,(H,12,13)
InChIKeyYAOYKHQWCNAPPH-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.53
Rot. Bonds2

About 5-acetyl-3,4-dimethyl-1H-pyrrole-2-carboxylic acid

5-acetyl-3,4-dimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 22332362) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 5-acetyl-3,4-dimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-3,4-dimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID22332362
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name5-acetyl-3,4-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCC(=O)c1[nH]c(C(=O)O)c(C)c1C
InChIInChI=1S/C9H11NO3/c1-4-5(2)8(9(12)13)10-7(4)6(3)11/h10H,1-3H3,(H,12,13)
InChIKeyYAOYKHQWCNAPPH-UHFFFAOYSA-N
XLogP1.53
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-acetyl-3,4-dimethyl-1H-pyrrole-2-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 5-acetyl-3,4-dimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-acetyl-3,4-dimethyl-1H-pyrrole-2-carboxylic acid (CID 22332362) is 5-acetyl-3,4-dimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-acetyl-3,4-dimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-acetyl-3,4-dimethyl-1H-pyrrole-2-carboxylic acid is CC(=O)c1[nH]c(C(=O)O)c(C)c1C.
What is the InChIKey of 5-acetyl-3,4-dimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is YAOYKHQWCNAPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-4-5(2)8(9(12)13)10-7(4)6(3)11/h10H,1-3H3,(H,12,13).
What are the key properties of 5-acetyl-3,4-dimethyl-1H-pyrrole-2-carboxylic acid?
5-acetyl-3,4-dimethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3,4-dimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 22332362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).