1-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-2-one

• ChemBase ID: 307114
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: N1(C(=O)CNCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CNCCN1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H14N2O3/c15-12-6-13-3-4-14(12)7-9-1-2-10-11(5-9)17-8-16-10/h1-2,5,13H,3-4,6-8H2
• InChIKey: LPDJDAQPRNWEHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-2-one
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-2-one
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)piperazin-2-one

Database IDs

• MDL Number: MFCD08691532

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4529887
• LogD (pH = 7.4): -0.059004586
• Log P: 0.101696
• Molar Refractivity: 60.8041 cm^3
• Polarizability: 24.025494 Å^3
• Polar Surface Area: 50.8 Å^2