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257932-06-2 molecular structure
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7-chloro-N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-5-amine

ChemBase ID: 35521
Molecular Formular: C10H11ClN4O3
Molecular Mass: 270.67234
Monoisotopic Mass: 270.05196791
SMILES and InChIs

SMILES:
c1(c2c(c(cc1N(CC)CC)Cl)non2)[N+](=O)[O-]
Canonical SMILES:
CCN(c1cc(Cl)c2c(c1[N+](=O)[O-])non2)CC
InChI:
InChI=1S/C10H11ClN4O3/c1-3-14(4-2)7-5-6(11)8-9(13-18-12-8)10(7)15(16)17/h5H,3-4H2,1-2H3
InChIKey:
OXXZTIXFMCJHEJ-UHFFFAOYSA-N

Cite this record

CBID:35521 http://www.chembase.cn/molecule-35521.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-chloro-N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-5-amine
IUPAC Traditional name
7-chloro-N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-5-amine
Synonyms
7-Chloro-5-(N,N-diethylamino)-4-nitrobenzofurazan
7-Chloro-N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-5-amine
CAS Number
257932-06-2
MDL Number
MFCD00576763
PubChem SID
160998828
PubChem CID
2735726

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735726 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.688956  LogD (pH = 7.4) 2.6889572 
Log P 2.6889572  Molar Refractivity 68.1901 cm3
Polarizability 25.360483 Å3 Polar Surface Area 87.98 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
132-135°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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