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623145-57-3 molecular structure
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1-[(E)-[(2-nitrophenyl)methylidene]amino]imidazolidine-2,4-dione

ChemBase ID: 175743
Molecular Formular: C10H8N4O4
Molecular Mass: 248.19492
Monoisotopic Mass: 248.05455476
SMILES and InChIs

SMILES:
c1cc(c(cc1)/C=N/N1CC(=O)NC1=O)[N+](=O)[O-]
Canonical SMILES:
O=C1NC(=O)N(C1)/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)/b11-5+
InChIKey:
FULJCJZKZXOFQZ-VZUCSPMQSA-N

Cite this record

CBID:175743 http://www.chembase.cn/molecule-175743.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(E)-[(2-nitrophenyl)methylidene]amino]imidazolidine-2,4-dione
IUPAC Traditional name
1-[(E)-[(2-nitrophenyl)methylidene]amino]imidazolidine-2,4-dione
Synonyms
1-[[(2-Nitrophenyl)methylene]amino]-2,4-imidazolidinedione
NP-AHD
CAS Number
623145-57-3
PubChem SID
164231653
PubChem CID
9690702

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC N894900 external link Add to cart
PubChem 9690702 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 9690702 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

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N894900 external link
A derivative of the metabolite of nitrofuran antibiotics, 1-aminohydantoin (AH) (A611090).

REFERENCES

REFERENCES

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  • • Vroomen, L., et al.: Food Addit. Contam., 3, 331 (1986)
  • • Vroomen, L., et al.: Toxicol. Appl. Pharmacol., 95, 53 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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