3-(2-nitroprop-1-en-1-yl)-1H-indole

• ChemBase ID: 110722
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: C/C(=C\c1c[nH]c2c1cccc2)/[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)/C(=C/c1c[nH]c2c1cccc2)/C
• InChI: InChI=1S/C11H10N2O2/c1-8(13(14)15)6-9-7-12-11-5-3-2-4-10(9)11/h2-7,12H,1H3
• InChIKey: BPAQTDYDNBMYAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-nitroprop-1-en-1-yl)-1H-indole
• IUPAC Traditional name: 3-(2-nitroprop-1-en-1-yl)-1H-indole
• Synonyms: 3-(2'-METHYL-2'-NITROVINYL)INDOLE

Database IDs

• PubChem SID: 162106415
• PubChem CID: 5291187

CALCULATED PROPERTIES

• Acid pKa: 15.714044
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2984493
• LogD (pH = 7.4): 2.2984493
• Log P: 2.2984493
• Molar Refractivity: 58.9539 cm^3
• Polarizability: 22.79029 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216070

MP Biomedicals Rare Chemical collection