6-nitro-1H-indol-3-yl acetate

• ChemBase ID: 274259
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: [N+](=O)(c1cc2c(c(c[nH]2)OC(=O)C)cc1)[O-]
• Canonical SMILES: CC(=O)Oc1c[nH]c2c1ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N2O4/c1-6(13)16-10-5-11-9-4-7(12(14)15)2-3-8(9)10/h2-5,11H,1H3
• InChIKey: SHCXXBYOULUHJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1H-indol-3-yl acetate
• IUPAC Traditional name: 6-nitro-1H-indol-3-yl acetate
• Synonyms: 6-nitro-1H-indol-3-yl acetate

Database IDs

• MDL Number: MFCD18838767
• PubChem SID: 164330169
• PubChem CID: 54593099

CALCULATED PROPERTIES

• Acid pKa: 12.693751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6192529
• LogD (pH = 7.4): 1.6192509
• Log P: 1.6192529
• Molar Refractivity: 55.6016 cm^3
• Polarizability: 21.85557 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.699

Product Information

• Purity: 95%