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88353-21-3 | 2,5-Piperazinedione, 1-(3-nitro-2-oxo-2H-1-benzopyran-4-yl)-
CAS No: 88353-21-3 Catalog No: AG0046SN MDL No:
Product Description
Catalog Number:
AG0046SN
Chemical Name:
2,5-Piperazinedione, 1-(3-nitro-2-oxo-2H-1-benzopyran-4-yl)-
CAS Number:
88353-21-3
Molecular Formula:
C13H9N3O6
Molecular Weight:
303.2271
IUPAC Name:
1-(3-nitro-2-oxochromen-4-yl)piperazine-2,5-dione
InChI:
InChI=1S/C13H9N3O6/c17-9-6-15(10(18)5-14-9)11-7-3-1-2-4-8(7)22-13(19)12(11)16(20)21/h1-4H,5-6H2,(H,14,17)
InChI Key:
SMGONWNPTMSHEW-UHFFFAOYSA-N
SMILES:
O=C1NCC(=O)N(C1)c1c([N+](=O)[O-])c(=O)oc2c1cccc2
Properties
Complexity:
593
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
303.049g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
303.23g/mol
Monoisotopic Mass:
303.049g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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