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89372-77-0 | 1H-Imidazole, 1-[2-[(3-cyanophenyl)methyl]-3,3-dimethyl-1-oxobutyl]-
CAS No: 89372-77-0 Catalog No: AG003XBL MDL No:
Product Description
Catalog Number:
AG003XBL
Chemical Name:
1H-Imidazole, 1-[2-[(3-cyanophenyl)methyl]-3,3-dimethyl-1-oxobutyl]-
CAS Number:
89372-77-0
Molecular Formula:
C17H19N3O
Molecular Weight:
281.3523
IUPAC Name:
3-[2-(imidazole-1-carbonyl)-3,3-dimethylbutyl]benzonitrile
InChI:
InChI=1S/C17H19N3O/c1-17(2,3)15(16(21)20-8-7-19-12-20)10-13-5-4-6-14(9-13)11-18/h4-9,12,15H,10H2,1-3H3
InChI Key:
OUVVKGFXIVDZPU-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1)CC(C(C)(C)C)C(=O)n1cncc1
Properties
Complexity:
418
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.153g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
281.359g/mol
Monoisotopic Mass:
281.153g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
58.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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