Parabanic acid

C₃H₂N₂O₃CAS 120-89-8114.06 g/mol

Open in Covalent MOL file

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: -0.81Crippen estimate
Polar surface area: 78.8 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 0

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

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

O=C1N=C(O)C(=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)

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

6 names

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

Reactions

Parabanic acidproduct

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

Alloxan50-71-532 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook