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Home > Nitro Compounds > 116084-15-2
116084-15-2 | 1,5-Naphthalenediol, compd. with 2,4,6-trinitrophenol (1:1)
CAS No: 116084-15-2 Catalog No: AG000BKX MDL No:
Product Description
Catalog Number:
AG000BKX
Chemical Name:
1,5-Naphthalenediol, compd. with 2,4,6-trinitrophenol (1:1)
CAS Number:
116084-15-2
Molecular Formula:
C16H11N3O9
Molecular Weight:
389.2732
IUPAC Name:
naphthalene-1,5-diol;2,4,6-trinitrophenol
InChI:
InChI=1S/C10H8O2.C6H3N3O7/c11-9-5-1-3-7-8(9)4-2-6-10(7)12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-6,11-12H;1-2,10H
InChI Key:
SXIODFQYXHPBBH-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.Oc1cccc2c1cccc2O
Properties
Complexity:
432
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
389.05g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
389.276g/mol
Monoisotopic Mass:
389.05g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
198A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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