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Home > Nitro Compounds > 88351-68-2
88351-68-2 | 3H-Pyrazol-3-one, 5-(1,1-dimethylethyl)-2,4-dihydro-2-(4-nitrophenyl)-
CAS No: 88351-68-2 Catalog No: AG0045DS MDL No:
Product Description
Catalog Number:
AG0045DS
Chemical Name:
3H-Pyrazol-3-one, 5-(1,1-dimethylethyl)-2,4-dihydro-2-(4-nitrophenyl)-
CAS Number:
88351-68-2
Molecular Formula:
C13H15N3O3
Molecular Weight:
261.2765
IUPAC Name:
5-tert-butyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
InChI:
InChI=1S/C13H15N3O3/c1-13(2,3)11-8-12(17)15(14-11)9-4-6-10(7-5-9)16(18)19/h4-7H,8H2,1-3H3
InChI Key:
KVOTXJRSBDMEPC-UHFFFAOYSA-N
SMILES:
CC(C1=NN(C(=O)C1)c1ccc(cc1)[N+](=O)[O-])(C)C
Properties
Complexity:
412
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
261.111g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
261.281g/mol
Monoisotopic Mass:
261.111g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
78.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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