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

• ChemBase ID: 15053
• Molecular Formular: C9H6N2O4
• Molecular Mass: 206.15494
• Monoisotopic Mass: 206.03275668
• SMILES: [nH]1c(cc2cc(ccc12)[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C9H6N2O4/c12-9(13)8-4-5-3-6(11(14)15)1-2-7(5)10-8/h1-4,10H,(H,12,13)
• InChIKey: LHFOJSCXLFKDIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-nitro-1H-indole-2-carboxylic acid
• Synonyms: 5-Nitroindole-2-carboxylic acid; 5-nitro-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 16730-20-4
• MDL Number: MFCD00236372
• PubChem SID: 160978360
• PubChem CID: 351291

CALCULATED PROPERTIES

• Acid pKa: 3.5926075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.312911
• LogD (pH = 7.4): -1.7559941
• Log P: 1.589576
• Molar Refractivity: 50.5987 cm^3
• Polarizability: 19.777006 Å^3
• Polar Surface Area: 96.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.004

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%