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Home > Nitro Compounds > 66155-54-2
66155-54-2 | 1,2,4-Triazine-3,5(2H,4H)-dione, dihydro-1-(4-nitrophenyl)-
CAS No: 66155-54-2 Catalog No: AG00H7VB MDL No:
Product Description
Catalog Number:
AG00H7VB
Chemical Name:
1,2,4-Triazine-3,5(2H,4H)-dione, dihydro-1-(4-nitrophenyl)-
CAS Number:
66155-54-2
Molecular Formula:
C9H8N4O4
Molecular Weight:
236.1842
IUPAC Name:
1-(4-nitrophenyl)-1,2,4-triazinane-3,5-dione
InChI:
InChI=1S/C9H8N4O4/c14-8-5-12(11-9(15)10-8)6-1-3-7(4-2-6)13(16)17/h1-4H,5H2,(H2,10,11,14,15)
InChI Key:
BGDNDDYDPGUUHO-UHFFFAOYSA-N
SMILES:
O=C1NC(=O)NN(C1)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
345
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.055g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
236.187g/mol
Monoisotopic Mass:
236.055g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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