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Home > Nitro Compounds > 646995-99-5
646995-99-5 | 2,1-Benzisothiazole, 3-[(1E)-3-methyl-3-phenyl-1-triazenyl]-5-nitro-
CAS No: 646995-99-5 Catalog No: AG00H8TD MDL No:
Product Description
Catalog Number:
AG00H8TD
Chemical Name:
2,1-Benzisothiazole, 3-[(1E)-3-methyl-3-phenyl-1-triazenyl]-5-nitro-
CAS Number:
646995-99-5
Molecular Formula:
C14H11N5O2S
Molecular Weight:
313.3344
IUPAC Name:
N-methyl-N-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline
InChI:
InChI=1S/C14H11N5O2S/c1-18(10-5-3-2-4-6-10)17-15-14-12-9-11(19(20)21)7-8-13(12)16-22-14/h2-9H,1H3
InChI Key:
MWJBDAZYNXGKKF-UHFFFAOYSA-N
SMILES:
CN(c1ccccc1)/N=N/c1snc2c1cc(cc2)[N+](=O)[O-]
Properties
Complexity:
424
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.063g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
313.335g/mol
Monoisotopic Mass:
313.063g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.7
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