2-(5-nitro-1H-indol-3-yl)acetonitrile

• ChemBase ID: 175249
• Molecular Formular: C10H7N3O2
• Molecular Mass: 201.18148
• Monoisotopic Mass: 201.05382648
• SMILES: c1(ccc2c(c1)c(c[nH]2)CC#N)[N+](=O)[O-]
• Canonical SMILES: N#CCc1c[nH]c2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H7N3O2/c11-4-3-7-6-12-10-2-1-8(13(14)15)5-9(7)10/h1-2,5-6,12H,3H2
• InChIKey: BAYBZUUQTBZGPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-nitro-1H-indol-3-yl)acetonitrile
• IUPAC Traditional name: 2-(5-nitro-1H-indol-3-yl)acetonitrile
• Synonyms: 2-(5-nitro-1H-indol-3-yl)acetonitrile; (5-Nitro-1H-indol-3-yl)acetonitrile; NSC 63021; 5-Nitro-3-indolylacetonitrile

Database IDs

• CAS Number: 6952-13-2
• MDL Number: MFCD04972094
• PubChem SID: 164231159
• PubChem CID: 247754

CALCULATED PROPERTIES

• Acid pKa: 13.52209
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7076892
• LogD (pH = 7.4): 1.7076888
• Log P: 1.7076892
• Molar Refractivity: 54.7561 cm^3
• Polarizability: 20.912617 Å^3
• Polar Surface Area: 85.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Solid
• Melting Point: 187-189°C
• Hydrophobicity(logP): 1.657

Product Information

• Purity: 95%