1-methyl-5-nitro-1H-indole-2-carboxylic acid

• ChemBase ID: 261324
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: c1(n(c2c(c1)cc([N+](=O)[O-])cc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(n1C)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N2O4/c1-11-8-3-2-7(12(15)16)4-6(8)5-9(11)10(13)14/h2-5H,1H3,(H,13,14)
• InChIKey: IRQPCRXWJLFPLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-nitro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-5-nitroindole-2-carboxylic acid
• Synonyms: 1-methyl-5-nitro-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD02320870
• PubChem SID: 164317234
• PubChem CID: 12477536

CALCULATED PROPERTIES

• Acid pKa: 3.3834085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29017884
• LogD (pH = 7.4): -1.5937977
• Log P: 1.8132521
• Molar Refractivity: 56.4996 cm^3
• Polarizability: 21.529158 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 2.328

Product Information

• Purity: 95%