1,3,3-trimethyl-2-methylidene-5-nitro-2,3-dihydro-1H-indole

• ChemBase ID: 173672
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: c1(ccc2c(c1)C(C(=C)N2C)(C)C)[N+](=O)[O-]
• Canonical SMILES: C=C1N(C)c2c(C1(C)C)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C12H14N2O2/c1-8-12(2,3)10-7-9(14(15)16)5-6-11(10)13(8)4/h5-7H,1H2,2-4H3
• InChIKey: WHFGEAVJRDAMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3-trimethyl-2-methylidene-5-nitro-2,3-dihydro-1H-indole
• IUPAC Traditional name: 1,3,3-trimethyl-2-methylidene-5-nitroindole
• Synonyms: 5-Nitro-1,3,3-trimethyl-2-methylene-2,3-dihydroindole; 1,3,3-Trimethyl-2-methylene-5-nitroindoline; 2,3-Dihydro-1,3,3-trimethyl-2-methylene-5-nitro-1H-indole; 2-Methylene-5-nitro-1,3,3-trimethylindoline

Database IDs

• CAS Number: 36429-14-8
• PubChem SID: 164229582
• PubChem CID: 118971

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0243418
• LogD (pH = 7.4): 3.0243418
• Log P: 3.0243418
• Molar Refractivity: 64.7533 cm^3
• Polarizability: 23.394855 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Red-Orange Solid