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Home > Nitro Compounds > 163927-29-5
163927-29-5 | 2,1,3-Benzoxadiazole, 4-[(3R)-3-isothiocyanato-1-pyrrolidinyl]-7-nitro-
CAS No: 163927-29-5 Catalog No: AG001UJC MDL No:MFCD02093434
Product Description
Catalog Number:
AG001UJC
Chemical Name:
2,1,3-Benzoxadiazole, 4-[(3R)-3-isothiocyanato-1-pyrrolidinyl]-7-nitro-
CAS Number:
163927-29-5
Molecular Formula:
C11H9N5O3S
Molecular Weight:
291.2859
MDL Number:
MFCD02093434
IUPAC Name:
7-[(3R)-3-isothiocyanatopyrrolidin-1-yl]-4-nitro-2,1,3-benzoxadiazole
InChI:
InChI=1S/C11H9N5O3S/c17-16(18)9-2-1-8(10-11(9)14-19-13-10)15-4-3-7(5-15)12-6-20/h1-2,7H,3-5H2/t7-/m1/s1
InChI Key:
CHKCHHTYBXOUKH-SSDOTTSWSA-N
SMILES:
S=C=N[C@@H]1CCN(C1)c1ccc(c2c1non2)[N+](=O)[O-]
Properties
Complexity:
438
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
291.043g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
291.285g/mol
Monoisotopic Mass:
291.043g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
132A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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