5-Nitrobarbituric acid

C₄H₃N₃O₅CAS 480-68-2173.08 g/mol

Open in Covalent MOL file

Amide Lactam Nitro Urea

Properties

Molecular formula: C₄H₃N₃O₅
Molar mass: 173.08 g/mol
Exact mass: 173.0073 Da
Melting point: 180.5 °C
logP: -2.00Crippen estimate
Polar surface area: 118.4 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 1

Hazards

Warning

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

Aggregated from the 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

480-68-2

SMILES

C1(C(=O)NC(=O)NC1=O)[N+](=O)[O-]

InChIKey

ABICJYZKIYUWEE-UHFFFAOYSA-N

InChI

InChI=1S/C4H3N3O5/c8-2-1(7(11)12)3(9)6-4(10)5-2/h1H,(H2,5,6,8,9,10)

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), 6.67 (s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 170.6, 158.6, 90.1.

[M + H]+

[M + H]+ Calcd for C4H4N3O5 174.0145

[M + Na]+

[M + Na]+ Calcd for C4H3N3NaO5 195.9965

[M − H]−

[M − H]− Calcd for C4H2N3O5 172.0000

Elemental analysis

Anal. Calcd for C4H3N3O5: C, 27.76; H, 1.75; N, 24.28.

Weigh it out

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

Names and synonyms

10 names

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-nitro-
Barbituric acid, 5-nitro-
Dilituric acid
5-Nitro-2,4,6(1H,3H,5H)-pyrimidinetrione
5-Nitro-6-hydroxyuracil
2,4,6-Trihydroxy-5-nitropyrimidine
5-Nitro-2,4,6-pyrimidinetriol
5-Nitro-2,4,6-trihydroxypyrimidine
6-Hydroxy-5-nitro-2,4(1H,3H)-pyrimidinedione
NSC 5071

Reactions

NITROBARBITURIC ACID (Barbituric acid, 5-nitro-)product

Work with 5-Nitrobarbituric 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

5-Amino-2,4,6(1H,3H,5H)-pyrimidinetrione118-78-543 % similar 5-Methylhydantoin616-03-535 % similar 1,3-Diethyl 2-nitropropanedioate603-67-834 % similar 5-Isopropylhydantoin16935-34-533 % similar Murexide3051-09-032 % similar 5-Ethylhydantoin15414-82-132 % similar Dihydrothymine696-04-832 % similar 2-Nitropropane79-46-932 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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