2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetohydrazide

• ChemBase ID: 74574
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: O1c2c(cccc2OCC(=O)NN)CC1(C)C
• Canonical SMILES: NNC(=O)COc1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C12H16N2O3/c1-12(2)6-8-4-3-5-9(11(8)17-12)16-7-10(15)14-13/h3-5H,6-7,13H2,1-2H3,(H,14,15)
• InChIKey: CNERWUNALVDUEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetohydrazide
• IUPAC Traditional name: 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetohydrazide
• Synonyms: 2-[2,2-Dimethyl(3-oxaindan-4-yloxy)]acetylhydrazide

Database IDs

• MDL Number: MFCD00245780
• PubChem SID: 162039493
• PubChem CID: 2737684

CALCULATED PROPERTIES

• Acid pKa: 12.10249
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7680903
• LogD (pH = 7.4): 0.7694828
• Log P: 0.7695085
• Molar Refractivity: 63.7419 cm^3
• Polarizability: 24.577517 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true