Parabanic acid

C3H2N2O3CAS 120-89-8114.06 g/mol

Open in Covalent MOL file
OONHONH
AmideLactamUrea

Properties

Molecular formula
C3H2N2O3
Molar mass
114.06 g/mol
Exact mass
114.0065 Da
Density
1.712 g/mL (at −5 °C)
Melting point
244 °C (decomposes)
logP
-1.65Crippen estimate
Polar surface area
75.3 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
120-89-8
SMILES
C1(=O)C(=O)NC(=O)N1
InChIKey
ZFLIKDUSUDBGCD-UHFFFAOYSA-N
InChI
InChI=1S/C3H2N2O3/c6-1-2(7)5-3(8)4-1/h(H2,4,5,6,7,8)
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.50 (br s, 2H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 161.3, 158.6.
[M + H]+
[M + H]+ Calcd for C3H3N2O3 115.0138
[M + Na]+
[M + Na]+ Calcd for C3H2N2NaO3 136.9958
[M − H]−
[M − H]− Calcd for C3HN2O3 112.9993
Elemental analysis
Anal. Calcd for C3H2N2O3: C, 31.59; H, 1.77; N, 24.56.

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Names and synonyms

6 names
  • 2,4,5-Imidazolidinetrione
  • Imidazolidinetrione
  • Oxalylurea
  • Trioxoimidazolidine
  • NSC 9789
  • Parabenic acid

Reactions

Work with Parabanic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Alloxan50-71-569 % similar 2,4,5,6(1H,3H)-Pyrimidinetetrone, hydrate (1:1)2244-11-358 % similar Violuric acid87-39-852 % similar 5-Hydroxyuracil496-76-445 % similar Barbituric acid67-52-742 % similar Murexide3051-09-039 % similar 5-Amino-2,4,6(1H,3H,5H)-pyrimidinetrione118-78-536 % similar Alloxan monohydrate3237-50-136 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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