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Home > Nitro Compounds > 7695-16-1
7695-16-1 | 1,2-dibenzyl-5-methyl-1,2-dihydro-3h-pyrazol-3-one- 2,4,6-trinitrophenol(1:1)
CAS No: 7695-16-1 Catalog No: AG005RRL MDL No:
Product Description
Catalog Number:
AG005RRL
Chemical Name:
1,2-dibenzyl-5-methyl-1,2-dihydro-3h-pyrazol-3-one- 2,4,6-trinitrophenol(1:1)
CAS Number:
7695-16-1
Molecular Formula:
C24H21N5O8
Molecular Weight:
507.4522
IUPAC Name:
1,2-dibenzyl-5-methylpyrazol-3-one;2,4,6-trinitrophenol
InChI:
InChI=1S/C18H18N2O.C6H3N3O7/c1-15-12-18(21)20(14-17-10-6-3-7-11-17)19(15)13-16-8-4-2-5-9-16;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-12H,13-14H2,1H3;1-2,10H
InChI Key:
UJCOVMGJZTZNCO-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.Cc1cc(=O)n(n1Cc1ccccc1)Cc1ccccc1
NSC Number:
125513
Properties
Complexity:
684
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
507.139g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
507.459g/mol
Monoisotopic Mass:
507.139g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
181A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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