5-amino-1-N,3-N-dimethylbenzene-1,3-dicarboxamide

• ChemBase ID: 308675
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: c1(C(=O)NC)cc(C(=O)NC)cc(c1)N
• Canonical SMILES: CNC(=O)c1cc(N)cc(c1)C(=O)NC
• InChI: InChI=1S/C10H13N3O2/c1-12-9(14)6-3-7(10(15)13-2)5-8(11)4-6/h3-5H,11H2,1-2H3,(H,12,14)(H,13,15)
• InChIKey: OUAGKUUKYRRPLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
• IUPAC Traditional name: 5-amino-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
• Synonyms: 5-amino-N,N'-dimethylisophthalamide

Database IDs

• CAS Number: 41616-02-8
• MDL Number: MFCD11505316

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7072084
• LogD (pH = 7.4): -0.7070495
• Log P: -0.7070474
• Molar Refractivity: 58.7086 cm^3
• Polarizability: 20.852137 Å^3
• Polar Surface Area: 84.22 Å^2