Home > Compound List > Compound details
1007476-86-9 molecular structure
click picture or here to close

1-[(E)-[(2-nitrophenyl)methylidene]amino](2,4,5-13C3)imidazolidine-2,4-dione

ChemBase ID: 157684
Molecular Formular: C10H8N4O4
Molecular Mass: 251.17288451
Monoisotopic Mass: 251.06461927
SMILES and InChIs

SMILES:
c1ccc(c(c1)/C=N/N1[13CH2][13C](=O)N[13C]1=O)[N+](=O)[O-]
Canonical SMILES:
O=[13C]1N[13C](=O)N([13CH2]1)/N=C/c1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C10H8N4O4/c15-9-6-13(10(16)12-9)11-5-7-3-1-2-4-8(7)14(17)18/h1-5H,6H2,(H,12,15,16)/i6+1,9+1,10+1
InChIKey:
FULJCJZKZXOFQZ-BLTSRDRCSA-N

Cite this record

CBID:157684 http://www.chembase.cn/molecule-157684.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(E)-[(2-nitrophenyl)methylidene]amino](2,4,5-13C3)imidazolidine-2,4-dione
1-{[(2-nitrophenyl)methylidene]amino}(2,4,5-13C3)imidazolidine-2,4-dione
IUPAC Traditional name
1-[(E)-[(2-nitrophenyl)methylidene]amino](2,4,5-13C3)imidazolidine-2,4-dione
1-{[(2-nitrophenyl)methylidene]amino}(2,4,5-13C3)imidazolidine-2,4-dione
Synonyms
1-[[(2-Nitrophenyl)methylene]amino]-2,4-imidazolidinedione-13C3
NP-AHD-13C3
1-(2-Nitrobenzylidenamino)-2,4-imidazolidinedione-[2,4,5-13C]
2-NP-AHD-13C3
1-(2-硝基苄叉氨基)-2,4-咪唑啉二酮-[2,4,5-13C]
CAS Number
1007476-86-9
MDL Number
MFCD07366661
PubChem SID
162251821
24860771
PubChem CID
16212187

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16212187 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.2336  H Acceptors
H Donor LogD (pH = 5.5) 0.6289326 
LogD (pH = 7.4) 0.6227606  Log P 0.62901235 
Molar Refractivity 61.4699 cm3 Polarizability 22.14589 Å3
Polar Surface Area 107.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+3 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
13C3C7H8N4O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 34010 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC
Toronto Research Chemicals - N894902 external link
A labelled derivative of the metabolite of nitrofuran antibiotics, 1-aminohydantoin (AH) (A611090).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Vroomen, L., et al.: Food Addit. Contam., 3, 331 (1986)
  • • Vroomen, L., et al.: Toxicol. Appl. Pharmacol., 95, 53 (1986)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle