Home > Compound List > Compound details
2379-56-8 molecular structure
click picture or here to close

6-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-dione

ChemBase ID: 254416
Molecular Formular: C8H5N3O4
Molecular Mass: 207.143
Monoisotopic Mass: 207.02800566
SMILES and InChIs

SMILES:
[N+](=O)(c1cc2[nH]c(=O)c(=O)[nH]c2cc1)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
InChI:
InChI=1S/C8H5N3O4/c12-7-8(13)10-6-3-4(11(14)15)1-2-5(6)9-7/h1-3H,(H,9,12)(H,10,13)
InChIKey:
RYMLSFWVYNAKAR-UHFFFAOYSA-N

Cite this record

CBID:254416 http://www.chembase.cn/molecule-254416.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-dione
IUPAC Traditional name
6-nitro-1,4-dihydroquinoxaline-2,3-dione
Synonyms
6-nitro-1,4-dihydroquinoxaline-2,3-dione
CAS Number
2379-56-8
MDL Number
MFCD00450194
PubChem SID
164310326
PubChem CID
4038142

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-29586 external link Add to cart Please log in.
Data Source Data ID
PubChem 4038142 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.928665  H Acceptors
H Donor LogD (pH = 5.5) 0.5715752 
LogD (pH = 7.4) 0.5703709  Log P 0.5715906 
Molar Refractivity 52.2599 cm3 Polarizability 17.74574 Å3
Polar Surface Area 104.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.549 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