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76561-16-5 molecular structure
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7-bromo-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

ChemBase ID: 287621
Molecular Formular: C8H4BrNO3
Molecular Mass: 242.02626
Monoisotopic Mass: 240.93745499
SMILES and InChIs

SMILES:
O=c1oc(=O)[nH]c2c1ccc(c2)Br
Canonical SMILES:
Brc1ccc2c(c1)[nH]c(=O)oc2=O
InChI:
InChI=1S/C8H4BrNO3/c9-4-1-2-5-6(3-4)10-8(12)13-7(5)11/h1-3H,(H,10,12)
InChIKey:
PDGHWWQDMPEMKS-UHFFFAOYSA-N

Cite this record

CBID:287621 http://www.chembase.cn/molecule-287621.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
IUPAC Traditional name
7-bromo-1H-3,1-benzoxazine-2,4-dione
Synonyms
4-Bromoisatoic anhydride
CAS Number
76561-16-5
MDL Number
MFCD11113115
PubChem SID
180673152
PubChem CID
11521577

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD158791 Please log in.
Data Source Data ID
PubChem 11521577 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.321206  H Acceptors
H Donor LogD (pH = 5.5) 2.2447984 
LogD (pH = 7.4) 2.2399442  Log P 2.244861 
Molar Refractivity 49.4491 cm3 Polarizability 18.29289 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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