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Home > Nitro Compounds > 2006-44-2
2006-44-2 | 4H-Azepin-4-one, hexahydro-1-methyl-, compd. with 2,4,6-trinitrophenol (1:1)
CAS No: 2006-44-2 Catalog No: AG002CV1 MDL No:
Product Description
Catalog Number:
AG002CV1
Chemical Name:
4H-Azepin-4-one, hexahydro-1-methyl-, compd. with 2,4,6-trinitrophenol (1:1)
CAS Number:
2006-44-2
Molecular Formula:
C13H16N4O8
Molecular Weight:
356.2881
IUPAC Name:
1-methylazepan-4-one;2,4,6-trinitrophenol
InChI:
InChI=1S/C7H13NO.C6H3N3O7/c1-8-5-2-3-7(9)4-6-8;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-6H2,1H3;1-2,10H
InChI Key:
HPUBEXTWMHBKBB-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.CN1CCCC(=O)CC1
NSC Number:
96454
Properties
Complexity:
403
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
356.097g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
356.291g/mol
Monoisotopic Mass:
356.097g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
178A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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