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Home > Nitro Compounds > 81864-61-1
81864-61-1 | N-(8-Nitro-3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl);acetamide
CAS No: 81864-61-1 Catalog No: AG003NCF MDL No:MFCD00508726
Product Description
Catalog Number:
AG003NCF
Chemical Name:
N-(8-Nitro-3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl);acetamide
CAS Number:
81864-61-1
Molecular Formula:
C11H12N2O5
Molecular Weight:
252.2234
MDL Number:
MFCD00508726
IUPAC Name:
N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
InChI:
InChI=1S/C11H12N2O5/c1-7(14)12-8-5-10-11(6-9(8)13(15)16)18-4-2-3-17-10/h5-6H,2-4H2,1H3,(H,12,14)
InChI Key:
DYQUOBYQMFRMHM-UHFFFAOYSA-N
SMILES:
CC(=O)Nc1cc2OCCCOc2cc1[N+](=O)[O-]
Properties
Complexity:
330
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.075g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
252.226g/mol
Monoisotopic Mass:
252.075g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
93.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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