Home > Compound List > Compound details
90323-30-1 molecular structure
click picture or here to close

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

ChemBase ID: 53772
Molecular Formular: C9H7N3O4
Molecular Mass: 221.16958
Monoisotopic Mass: 221.04365572
SMILES and InChIs

SMILES:
n1(c(=O)c(=O)[nH]c2c1ccc([N+](=O)[O-])c2)C
Canonical SMILES:
[O-][N+](=O)c1ccc2c(c1)[nH]c(=O)c(=O)n2C
InChI:
InChI=1S/C9H7N3O4/c1-11-7-3-2-5(12(15)16)4-6(7)10-8(13)9(11)14/h2-4H,1H3,(H,10,13)
InChIKey:
IYLOMHHYFYUDKZ-UHFFFAOYSA-N

Cite this record

CBID:53772 http://www.chembase.cn/molecule-53772.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-6-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-dione
IUPAC Traditional name
1-methyl-6-nitro-4H-quinoxaline-2,3-dione
Synonyms
1-Methyl-6-nitro-1,2,3,4-tetrahydroquinoxaline-2,3 -dione
1-methyl-6-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-dione
CAS Number
90323-30-1
MDL Number
MFCD00956877
PubChem SID
162058535
PubChem CID
3799649

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3799649 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.224214  H Acceptors
H Donor LogD (pH = 5.5) 0.4356489 
LogD (pH = 7.4) 0.4350386  Log P 0.43565667 
Molar Refractivity 55.3758 cm3 Polarizability 19.554293 Å3
Polar Surface Area 95.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
> 300 °C expand Show data source
>300°C expand Show data source
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