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Home > Nitro Compounds > 1653-52-7
1653-52-7 | 8-Azabicyclo[3.2.1]octan-3-one, 8-methyl-, compd. with 2,4,6-trinitrophenol (1:1)
CAS No: 1653-52-7 Catalog No: AG001W2E MDL No:
Product Description
Catalog Number:
AG001W2E
Chemical Name:
8-Azabicyclo[3.2.1]octan-3-one, 8-methyl-, compd. with 2,4,6-trinitrophenol (1:1)
CAS Number:
1653-52-7
Molecular Formula:
C14H16N4O8
Molecular Weight:
368.2988
IUPAC Name:
8-methyl-8-azabicyclo[3.2.1]octan-3-one;2,4,6-trinitrophenol
InChI:
InChI=1S/C8H13NO.C6H3N3O7/c1-9-6-2-3-7(9)5-8(10)4-6;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h6-7H,2-5H2,1H3;1-2,10H
InChI Key:
FTXSRJKMBOSYQD-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.O=C1CC2CCC(C1)N2C
NSC Number:
72851
Properties
Complexity:
442
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
368.097g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
368.302g/mol
Monoisotopic Mass:
368.097g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
178A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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