3-(benzylamino)-4-ethoxycyclobut-3-ene-1,2-dione

• ChemBase ID: 84021
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: N(C1=C(OCC)C(=O)C1=O)Cc1ccccc1
• Canonical SMILES: CCOC1=C(C(=O)C1=O)NCc1ccccc1
• InChI: InChI=1S/C13H13NO3/c1-2-17-13-10(11(15)12(13)16)14-8-9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3
• InChIKey: JFBJJNQPIJHMPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylamino)-4-ethoxycyclobut-3-ene-1,2-dione
• IUPAC Traditional name: 3-(benzylamino)-4-ethoxycyclobut-3-ene-1,2-dione
• Synonyms: 3-(benzylamino)-4-ethoxycyclobut-3-ene-1,2-dione

Database IDs

• CAS Number: 144913-06-4
• MDL Number: MFCD00179351
• PubChem SID: 162071137
• PubChem CID: 2781307

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7534691
• LogD (pH = 7.4): 1.7534691
• Log P: 1.7534691
• Molar Refractivity: 65.3397 cm^3
• Polarizability: 24.227236 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true