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113969-29-2 | Propanenitrile, 3-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-
CAS No: 113969-29-2 Catalog No: AG000A76 MDL No:
Product Description
Catalog Number:
AG000A76
Chemical Name:
Propanenitrile, 3-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-
CAS Number:
113969-29-2
Molecular Formula:
C10H9N5O3
Molecular Weight:
247.2102
IUPAC Name:
3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanenitrile
InChI:
InChI=1S/C10H9N5O3/c1-14(6-2-5-11)7-3-4-8(15(16)17)10-9(7)12-18-13-10/h3-4H,2,6H2,1H3
InChI Key:
YWZIRJRFBNJTNF-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(c2c1non2)N(CCC#N)C
Properties
Complexity:
362
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.071g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
247.214g/mol
Monoisotopic Mass:
247.071g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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