Home > Compound List > Compound details
195986-91-5 molecular structure
click picture or here to close

6-hydroxy-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

ChemBase ID: 92084
Molecular Formular: C8H5NO4
Molecular Mass: 179.1296
Monoisotopic Mass: 179.02185765
SMILES and InChIs

SMILES:
[nH]1c2ccc(cc2c(=O)oc1=O)O
Canonical SMILES:
Oc1ccc2c(c1)c(=O)oc(=O)[nH]2
InChI:
InChI=1S/C8H5NO4/c10-4-1-2-6-5(3-4)7(11)13-8(12)9-6/h1-3,10H,(H,9,12)
InChIKey:
JYDXUDOZEQAXBH-UHFFFAOYSA-N

Cite this record

CBID:92084 http://www.chembase.cn/molecule-92084.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-hydroxy-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
IUPAC Traditional name
6-hydroxy-1H-3,1-benzoxazine-2,4-dione
Synonyms
6-hydroxy-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
6-Hydroxy-2H-3,1-benzoxazine-2,4(1H)-dione
6-Hydroxy-1H-benzo[d][1,3]oxazine-2,4-dione
6-Hydroxyisatoic anhydride
CAS Number
195986-91-5
MDL Number
MFCD00798201
PubChem SID
162078782
PubChem CID
2759315

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2759315 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.3187513  H Acceptors
H Donor LogD (pH = 5.5) 1.1660464 
LogD (pH = 7.4) 0.83182704  Log P 1.1725428 
Molar Refractivity 43.8072 cm3 Polarizability 15.948514 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
221 - 223°C expand Show data source
Hydrophobicity(logP)
0.933 expand Show data source
Storage Warning
Irritant 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