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16322-19-3 molecular structure
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4-nitro-2,1,3-benzoxadiazole

ChemBase ID: 37042
Molecular Formular: C6H3N3O3
Molecular Mass: 165.10632
Monoisotopic Mass: 165.01744097
SMILES and InChIs

SMILES:
c1ccc2c(c1[N+](=O)[O-])non2
Canonical SMILES:
[O-][N+](=O)c1cccc2c1non2
InChI:
InChI=1S/C6H3N3O3/c10-9(11)5-3-1-2-4-6(5)8-12-7-4/h1-3H
InChIKey:
ZCVAGTPWBAZXAL-UHFFFAOYSA-N

Cite this record

CBID:37042 http://www.chembase.cn/molecule-37042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-nitro-2,1,3-benzoxadiazole
IUPAC Traditional name
4-nitro-2,1,3-benzoxadiazole
Synonyms
4-Nitro-2,1,3-benzoxadiazole
CAS Number
16322-19-3
MDL Number
MFCD00460656
PubChem SID
161000349
PubChem CID
27814

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
039835 external link Add to cart Please log in.
Data Source Data ID
PubChem 27814 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2632527  LogD (pH = 7.4) 1.2632527 
Log P 1.2632527  Molar Refractivity 39.4595 cm3
Polarizability 14.9324665 Å3 Polar Surface Area 84.74 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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