1-(E)-(1-aminoethylidene)amino 4-methyl benzene-1,4-dicarboxylate

• ChemBase ID: 259586
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: C(=O)(O/N=C(/N)\C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)O/N=C(/N)\C
• InChI: InChI=1S/C11H12N2O4/c1-7(12)13-17-11(15)9-5-3-8(4-6-9)10(14)16-2/h3-6H,1-2H3,(H2,12,13)
• InChIKey: CGIDGCBDNSSSCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(E)-(1-aminoethylidene)amino 4-methyl benzene-1,4-dicarboxylate
• IUPAC Traditional name: 1-(E)-(1-aminoethylidene)amino 4-methyl benzene-1,4-dicarboxylate
• Synonyms: 1-(E)-(1-aminoethylidene)amino 4-methyl benzene-1,4-dicarboxylate

Database IDs

• MDL Number: MFCD11858100
• PubChem SID: 164315496
• PubChem CID: 42962702

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7900915
• LogD (pH = 7.4): 1.2271167
• Log P: 1.2369025
• Molar Refractivity: 60.257 cm^3
• Polarizability: 22.940762 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.536

Product Information

• Purity: 95%