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

• ChemBase ID: 265191
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: n1(c2c(cc1)cc([N+](=O)[O-])cc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc2c1ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N2O4/c13-10(14)6-11-4-3-7-5-8(12(15)16)1-2-9(7)11/h1-5H,6H2,(H,13,14)
• InChIKey: DEZZRGNPRLQDCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11205787
• PubChem SID: 164321101
• PubChem CID: 21198561

CALCULATED PROPERTIES

• Acid pKa: 3.2931855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47566876
• LogD (pH = 7.4): -1.7138838
• Log P: 1.7136514
• Molar Refractivity: 55.4505 cm^3
• Polarizability: 21.620384 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.813

Product Information

• Purity: 95%