Home > Compound List > Compound details
60779-49-9 molecular structure
click picture or here to close

5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

ChemBase ID: 34378
Molecular Formular: C5H3N3O6
Molecular Mass: 201.09382
Monoisotopic Mass: 201.00218483
SMILES and InChIs

SMILES:
c1(=O)[nH]c(=O)[nH]c(c1[N+](=O)[O-])C(=O)O
Canonical SMILES:
OC(=O)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
InChI:
InChI=1S/C5H3N3O6/c9-3-2(8(13)14)1(4(10)11)6-5(12)7-3/h(H,10,11)(H2,6,7,9,12)
InChIKey:
OPGJGRWULGFTOS-UHFFFAOYSA-N

Cite this record

CBID:34378 http://www.chembase.cn/molecule-34378.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
IUPAC Traditional name
5-nitro-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylic acid
Synonyms
5-Nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
CAS Number
60779-49-9
17687-24-0
MDL Number
MFCD00102613
PubChem SID
160997685
PubChem CID
103442

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 103442 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.3458878  H Acceptors
H Donor LogD (pH = 5.5) -4.910294 
LogD (pH = 7.4) -5.5748057  Log P -1.4573762 
Molar Refractivity 38.5641 cm3 Polarizability 14.426369 Å3
Polar Surface Area 138.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle