1-[3-(1-imino-2,3-dihydro-1H-isoindol-2-yl)phenyl]ethan-1-one

• ChemBase ID: 251830
• Molecular Formular: C16H14N2O
• Molecular Mass: 250.29516
• Monoisotopic Mass: 250.11061308
• SMILES: N1(C(=N)c2c(C1)cccc2)c1cc(C(=O)C)ccc1
• Canonical SMILES: CC(=O)c1cccc(c1)N1Cc2c(C1=N)cccc2
• InChI: InChI=1S/C16H14N2O/c1-11(19)12-6-4-7-14(9-12)18-10-13-5-2-3-8-15(13)16(18)17/h2-9,17H,10H2,1H3
• InChIKey: WRDGMMDGYNHYCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-imino-2,3-dihydro-1H-isoindol-2-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(1-imino-3H-isoindol-2-yl)phenyl]ethanone
• Synonyms: 1-[3-(1-imino-1,3-dihydro-2H-isoindol-2-yl)phenyl]ethanone

Database IDs

• MDL Number: MFCD01089367
• PubChem SID: 164307740
• PubChem CID: 909799

CALCULATED PROPERTIES

• Acid pKa: 14.364621
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1451356
• LogD (pH = 7.4): 2.4287012
• Log P: 2.5575998
• Molar Refractivity: 87.2557 cm^3
• Polarizability: 28.46578 Å^3
• Polar Surface Area: 44.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.277

Product Information

• Purity: 95%