2-(5-nitro-1H-indol-3-yl)acetic acid

• ChemBase ID: 243785
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: [N+](=O)(c1cc2c(c[nH]c2cc1)CC(=O)O)[O-]
• Canonical SMILES: OC(=O)Cc1c[nH]c2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N2O4/c13-10(14)3-6-5-11-9-2-1-7(12(15)16)4-8(6)9/h1-2,4-5,11H,3H2,(H,13,14)
• InChIKey: VDGWJLCMLXSEPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-nitro-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (5-nitro-1H-indol-3-yl)acetic acid
• Synonyms: 2-(5-nitro-1H-indol-3-yl)acetic acid

Database IDs

• MDL Number: MFCD16737545
• PubChem SID: 164299695
• PubChem CID: 62352361

CALCULATED PROPERTIES

• Acid pKa: 3.4892201
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35229564
• LogD (pH = 7.4): -1.7288365
• Log P: 1.6497403
• Molar Refractivity: 55.7768 cm^3
• Polarizability: 21.619062 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.507

Product Information

• Purity: 95%