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Home > Imidazoles > 89372-64-5
89372-64-5 | 1-(1h-imidazol-1-yl)-3,3-dimethyl-2-(4-nitrobenzyl)butan-1-one
CAS No: 89372-64-5 Catalog No: AG003XBP MDL No:
Product Description
Catalog Number:
AG003XBP
Chemical Name:
1-(1h-imidazol-1-yl)-3,3-dimethyl-2-(4-nitrobenzyl)butan-1-one
CAS Number:
89372-64-5
Molecular Formula:
C16H19N3O3
Molecular Weight:
301.3404
IUPAC Name:
1-imidazol-1-yl-3,3-dimethyl-2-[(4-nitrophenyl)methyl]butan-1-one
InChI:
InChI=1S/C16H19N3O3/c1-16(2,3)14(15(20)18-9-8-17-11-18)10-12-4-6-13(7-5-12)19(21)22/h4-9,11,14H,10H2,1-3H3
InChI Key:
LGRSZSWXTJFRGR-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)CC(C(C)(C)C)C(=O)n1cncc1
Properties
Complexity:
406
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.143g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
301.346g/mol
Monoisotopic Mass:
301.143g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
80.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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