5-Nitrobarbituric Acid - CAS 480-68-2

Catalog:	BB026488
Product Name:	5-Nitrobarbituric Acid
CAS:	480-68-2
Synonyms:	5-nitro-1,3-diazinane-2,4,6-trione; 5-nitro-1,3-diazinane-2,4,6-trione

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Computed Properties

IUPAC Name:	5-nitro-1,3-diazinane-2,4,6-trione
Description:	5-Nitrobarbituric Acid (CAS# 480-68-2) is a useful research chemical.
Molecular Weight:	173.08
Molecular Formula:	C4H3N3O5
Canonical SMILES:	C1(C(=O)NC(=O)NC1=O)[N+](=O)[O-]
InChI:	InChI=1S/C4H3N3O5/c8-2-1(7(11)12)3(9)6-4(10)5-2/h1H,(H2,5,6,8,9,10)
InChI Key:	ABICJYZKIYUWEE-UHFFFAOYSA-N
Density:	1.79 g/cm³
MDL:	MFCD00006667
LogP:	-0.82150

Publication Number	Title	Priority Date
WO-2021038347-A1	Polymeric sorbents for aldehydes and methods of making	20190830
WO-2019166949-A1	Urea-impregnated zeolite sorbents and method for making the same	20180301
CN-111818995-A	Urea impregnated zeolite adsorbent and process for preparing same	20180301
EP-3758838-A1	Urea-impregnated zeolite sorbents and method for making the same	20180301
EP-3579810-A1	Self-adhesive dental resin composition and use thereof	20170213

PMID	Publication Date	Title	Journal
22446776	20120615	Chemical speciation and equilibria of some nucleic acid compounds and their iron(III) complexes	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
17339726	20070301	The 1:1 cocrystals of the proton-transfer compound dilituric acid--phenylbiguanide monohydrate	Acta crystallographica. Section C, Crystal structure communications
15641112	20050201	Foundations of chemical microscopy. 3. Derivatives of some chiral phenylalkylamines and phenylalkylamino acids with 5-nitrobarbituric acid	Chirality
10464017	19990826	Virtual combinatorial syntheses and computational screening of new potential anti-herpes compounds	Journal of medicinal chemistry
8080452	19940817	Structure-activity relationship of ligands of uracil phosphoribosyltransferase from Toxoplasma gondii	Biochemical pharmacology

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Complexity:	259
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	173.0072702
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	173.0072702
Rotatable Bond Count:	0
Topological Polar Surface Area:	121
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-1.1