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7791-49-3 molecular structure
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5-methoxy-2,1,3-benzoxadiazol-1-ium-1-olate

ChemBase ID: 82760
Molecular Formular: C7H6N2O3
Molecular Mass: 166.13414
Monoisotopic Mass: 166.03784206
SMILES and InChIs

SMILES:
[n+]1(c2c(no1)cc(cc2)OC)[O-]
Canonical SMILES:
COc1ccc2c(c1)no[n+]2[O-]
InChI:
InChI=1S/C7H6N2O3/c1-11-5-2-3-7-6(4-5)8-12-9(7)10/h2-4H,1H3
InChIKey:
ABSKHUSUHODMEL-UHFFFAOYSA-N

Cite this record

CBID:82760 http://www.chembase.cn/molecule-82760.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-2,1,3-benzoxadiazol-1-ium-1-olate
IUPAC Traditional name
5-methoxy-2,1,3-benzoxadiazol-1-ium-1-olate
Synonyms
5-methoxy-2,1,3-benzoxadiazol-1-ium-1-olate
5-Methoxybenzofurazan-1-oxide
5-Methoxybenzofuroxan
5-甲氧基苯并呋咱-1-氧化物
CAS Number
7791-49-3
MDL Number
MFCD00068052
Beilstein Number
643053
PubChem SID
162069879
PubChem CID
321028

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 321028 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.002900012  LogD (pH = 7.4) -0.0029000002 
Log P -0.0029  Molar Refractivity 62.4005 cm3
Polarizability 16.009453 Å3 Polar Surface Area 62.2 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
112-114°C expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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