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149703-56-0 molecular structure
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N,6-dimethyl-4-nitro-2,1,3-benzoselenadiazol-5-amine

ChemBase ID: 175213
Molecular Formular: C8H8N4O2Se
Molecular Mass: 271.13472
Monoisotopic Mass: 271.98124652
SMILES and InChIs

SMILES:
c12c(c(c(c(c1)C)NC)[N+](=O)[O-])n[se]n2
Canonical SMILES:
CNc1c(C)cc2c(c1[N+](=O)[O-])n[se]n2
InChI:
InChI=1S/C8H8N4O2Se/c1-4-3-5-7(11-15-10-5)8(12(13)14)6(4)9-2/h3,9H,1-2H3
InChIKey:
VCGVXKSJBUANCD-UHFFFAOYSA-N

Cite this record

CBID:175213 http://www.chembase.cn/molecule-175213.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,6-dimethyl-4-nitro-2,1,3-benzoselenadiazol-5-amine
IUPAC Traditional name
N,6-dimethyl-4-nitro-2,1,3-benzoselenadiazol-5-amine
Synonyms
N,6-Dimethyl-4-nitro-2,1,3-benzoselenadiazol-5-amine
4-Nitro-5-methylamino-6-methyl-2,1,3-benzoselenodiazole
CAS Number
149703-56-0
PubChem SID
164231123
PubChem CID
14955566

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC N493960 external link Add to cart
PubChem 14955566 external link
Data Source Data ID Price
TRC
N493960 external link Add to cart Please log in.
Data Source Data ID
PubChem 14955566 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.532814  H Acceptors
H Donor LogD (pH = 5.5) 2.5303998 
LogD (pH = 7.4) 2.5304  Log P 2.5304 
Molar Refractivity 66.4592 cm3 Polarizability 18.586992 Å3
Polar Surface Area 83.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Brown Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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