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Home > Nitro Compounds > 68841-21-4
68841-21-4 | 2H-Azepin-2-one,hexahydro-7-[(4-nitrophenyl)methyl]-
CAS No: 68841-21-4 Catalog No: AG005NQM MDL No:
Product Description
Catalog Number:
AG005NQM
Chemical Name:
2H-Azepin-2-one,hexahydro-7-[(4-nitrophenyl)methyl]-
CAS Number:
68841-21-4
Molecular Formula:
C13H16N2O3
Molecular Weight:
248.2777
IUPAC Name:
7-[(4-nitrophenyl)methyl]azepan-2-one
InChI:
InChI=1S/C13H16N2O3/c16-13-4-2-1-3-11(14-13)9-10-5-7-12(8-6-10)15(17)18/h5-8,11H,1-4,9H2,(H,14,16)
InChI Key:
RPMRYTUFZUKBQL-UHFFFAOYSA-N
SMILES:
O=C1CCCCC(N1)Cc1ccc(cc1)[N+](=O)[O-]
EC Number:
272-439-8
Properties
Complexity:
306
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.116g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
248.282g/mol
Monoisotopic Mass:
248.116g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
74.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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