5-acetamido-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

C15H16N2O3 — CID 776838

IUPAC5-acetamido-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCC(=O)Nc1ccc(-n2c(C)ccc2C)c(C(=O)O)c1
InChIInChI=1S/C15H16N2O3/c1-9-4-5-10(2)17(9)14-7-6-12(16-11(3)18)8-13(14)15(19)20/h4-8H,1-3H3,(H,16,18)(H,19,20)
InChIKeyOQLWKWMHQJQVEW-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.75
Rot. Bonds3

About 5-acetamido-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

5-acetamido-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 776838) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 5-acetamido-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name5-acetamido-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
PubChem CID776838
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name5-acetamido-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCC(=O)Nc1ccc(-n2c(C)ccc2C)c(C(=O)O)c1
InChIInChI=1S/C15H16N2O3/c1-9-4-5-10(2)17(9)14-7-6-12(16-11(3)18)8-13(14)15(19)20/h4-8H,1-3H3,(H,16,18)(H,19,20)
InChIKeyOQLWKWMHQJQVEW-UHFFFAOYSA-N
XLogP2.75
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of 5-acetamido-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (CID 776838) is 5-acetamido-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 5-acetamido-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 5-acetamido-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is CC(=O)Nc1ccc(-n2c(C)ccc2C)c(C(=O)O)c1.
What is the InChIKey of 5-acetamido-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is OQLWKWMHQJQVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-9-4-5-10(2)17(9)14-7-6-12(16-11(3)18)8-13(14)15(19)20/h4-8H,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 5-acetamido-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
5-acetamido-2-(2,5-dimethylpyrrol-1-yl)benzoic acid has a molecular weight of 272.30 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 776838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).