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Home > Nitro Compounds > 1000574-85-5
1000574-85-5 | 5-Acetyl-1,2-dihydro-2-(4-methyl-3-nitrophenyl)-3H-1,2,4-triazol-3-one
CAS No: 1000574-85-5 Catalog No: AG01F4WM MDL No:
Product Description
Catalog Number:
AG01F4WM
Chemical Name:
5-Acetyl-1,2-dihydro-2-(4-methyl-3-nitrophenyl)-3H-1,2,4-triazol-3-one
CAS Number:
1000574-85-5
Molecular Formula:
C11H10N4O4
Molecular Weight:
262.2215
IUPAC Name:
5-acetyl-2-(4-methyl-3-nitrophenyl)-4H-1,2,4-triazol-3-one
InChI:
InChI=1S/C11H10N4O4/c1-6-3-4-8(5-9(6)15(18)19)14-11(17)12-10(13-14)7(2)16/h3-5H,1-2H3,(H,12,13,17)
InChI Key:
ISCJLQOFEPIZLH-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1C)n1nc([nH]c1=O)C(=O)C
Properties
Complexity:
456
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
262.07g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
262.225g/mol
Monoisotopic Mass:
262.07g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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