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Home > Nitro Compounds > 159717-68-7
159717-68-7 | 2-Pyrrolidinecarbonyl chloride, 1-(7-nitro-2,1,3-benzoxadiazol-4-yl)-, (S)- (9CI)
CAS No: 159717-68-7 Catalog No: AG001RCU MDL No:MFCD00191512
Product Description
Catalog Number:
AG001RCU
Chemical Name:
2-Pyrrolidinecarbonyl chloride, 1-(7-nitro-2,1,3-benzoxadiazol-4-yl)-, (S)- (9CI)
CAS Number:
159717-68-7
Molecular Formula:
C11H9ClN4O4
Molecular Weight:
296.6666
MDL Number:
MFCD00191512
IUPAC Name:
(2S)-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidine-2-carbonyl chloride
InChI:
InChI=1S/C11H9ClN4O4/c12-11(17)8-2-1-5-15(8)6-3-4-7(16(18)19)10-9(6)13-20-14-10/h3-4,8H,1-2,5H2/t8-/m0/s1
InChI Key:
XBQYXPYABMCADZ-QMMMGPOBSA-N
SMILES:
ClC(=O)[C@@H]1CCCN1c1ccc(c2c1non2)[N+](=O)[O-]
Properties
Complexity:
418
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
296.031g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
296.667g/mol
Monoisotopic Mass:
296.031g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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