5-(1H-pyrrol-1-yl)benzene-1,3-dicarboxylic acid

• ChemBase ID: 59985
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: n1(c2cc(C(=O)O)cc(C(=O)O)c2)cccc1
• Canonical SMILES: OC(=O)c1cc(cc(c1)n1cccc1)C(=O)O
• InChI: InChI=1S/C12H9NO4/c14-11(15)8-5-9(12(16)17)7-10(6-8)13-3-1-2-4-13/h1-7H,(H,14,15)(H,16,17)
• InChIKey: MISWECJRMOKHHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-pyrrol-1-yl)benzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-(pyrrol-1-yl)benzene-1,3-dicarboxylic acid
• Synonyms: 5-(1H-Pyrrol-1-yl)isophthalic acid

Database IDs

• MDL Number: MFCD09755869
• PubChem SID: 162064748
• PubChem CID: 42537733

CALCULATED PROPERTIES

• Acid pKa: 3.447614
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7017397
• LogD (pH = 7.4): -4.9567146
• Log P: 1.5936
• Molar Refractivity: 70.3228 cm^3
• Polarizability: 22.989525 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false