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Home > Nitro Compounds > 114069-80-6
114069-80-6 | Acetamide, N-(4-methylphenyl)-, compd. with 2,4,6-trinitrophenol (1:1)
CAS No: 114069-80-6 Catalog No: AG000AGU MDL No:
Product Description
Catalog Number:
AG000AGU
Chemical Name:
Acetamide, N-(4-methylphenyl)-, compd. with 2,4,6-trinitrophenol (1:1)
CAS Number:
114069-80-6
Molecular Formula:
C15H14N4O8
Molecular Weight:
378.2937
IUPAC Name:
N-(4-methylphenyl)acetamide;2,4,6-trinitrophenol
InChI:
InChI=1S/C9H11NO.C6H3N3O7/c1-7-3-5-9(6-4-7)10-8(2)11;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-6H,1-2H3,(H,10,11);1-2,10H
InChI Key:
GBEJKLXAXJIFOV-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.CC(=O)Nc1ccc(cc1)C
Properties
Complexity:
428
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
378.081g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
378.297g/mol
Monoisotopic Mass:
378.081g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
187A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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