3-[(E)-[(2-nitrophenyl)methylidene]amino]imidazolidine-2,4-dione

• ChemBase ID: 157285
• Molecular Formular: C10H8N4O4
• Molecular Mass: 248.19492
• Monoisotopic Mass: 248.05455476
• SMILES: c1ccc(c(c1)/C=N/N1C(=O)CNC1=O)[N+](=O)[O-]
• Canonical SMILES: O=C1NCC(=O)N1/N=C/c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H8N4O4/c15-9-6-11-10(16)13(9)12-5-7-3-1-2-4-8(7)14(17)18/h1-5H,6H2,(H,11,16)
• InChIKey: VSOZEYRXXBLHJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-[(2-nitrophenyl)methylidene]amino]imidazolidine-2,4-dione; 3-{[(2-nitrophenyl)methylidene]amino}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[(E)-[(2-nitrophenyl)methylidene]amino]imidazolidine-2,4-dione; 3-{[(2-nitrophenyl)methylidene]amino}imidazolidine-2,4-dione
• Synonyms: 2-NP-AHD; 1-(2-Nitrobenzylidenamino)hydantoin; 1-(2-Nitrobenzylidenamino)-2,4-imidazolidinedione; 2-NP-AHD; 1-(2-硝基苄叉氨基)-2,4-咪唑啉二酮

Database IDs

• MDL Number: MFCD04973049
• PubChem SID: 162251422
• PubChem CID: 53393676

CALCULATED PROPERTIES

• Acid pKa: 9.884028
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6289946
• LogD (pH = 7.4): 0.62760615
• Log P: 0.62901235
• Molar Refractivity: 61.4699 cm^3
• Polarizability: 22.145779 Å^3
• Polar Surface Area: 107.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C10H8N4O4

DETAILS

Sigma Aldrich - 33870

Other Notes
Derivatized standard for the assay of nitrofurans in animal tissue by LC/MS
Legal Information
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