4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-nitrobenzamide

• ChemBase ID: 271201
• Molecular Formular: C12H12N4O5
• Molecular Mass: 292.24748
• Monoisotopic Mass: 292.0807695
• SMILES: N1(C(=O)N(CC1=O)C)Cc1c([N+](=O)[O-])cc(C(=O)N)cc1
• Canonical SMILES: CN1CC(=O)N(C1=O)Cc1ccc(cc1[N+](=O)[O-])C(=O)N
• InChI: InChI=1S/C12H12N4O5/c1-14-6-10(17)15(12(14)19)5-8-3-2-7(11(13)18)4-9(8)16(20)21/h2-4H,5-6H2,1H3,(H2,13,18)
• InChIKey: WXPPXTSPYJZZET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-nitrobenzamide
• IUPAC Traditional name: 4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-nitrobenzamide
• Synonyms: 4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-nitrobenzamide

Database IDs

• MDL Number: MFCD17977103
• PubChem SID: 164327111
• PubChem CID: 50989000

CALCULATED PROPERTIES

• Acid pKa: 13.350344
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4877708
• LogD (pH = 7.4): -0.48777032
• Log P: -0.48777074
• Molar Refractivity: 71.8552 cm^3
• Polarizability: 26.146431 Å^3
• Polar Surface Area: 129.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): -0.675

Product Information

• Purity: 95%