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Home > Imidazoles > 431040-28-7
431040-28-7 | Benzonitrile, 3-[(2-methyl-1H-imidazol-1-yl)acetyl]-
CAS No: 431040-28-7 Catalog No: AG00I8AQ MDL No:
Product Description
Catalog Number:
AG00I8AQ
Chemical Name:
Benzonitrile, 3-[(2-methyl-1H-imidazol-1-yl)acetyl]-
CAS Number:
431040-28-7
Molecular Formula:
C13H11N3O
Molecular Weight:
225.2459
IUPAC Name:
3-[2-(2-methylimidazol-1-yl)acetyl]benzonitrile
InChI:
InChI=1S/C13H11N3O/c1-10-15-5-6-16(10)9-13(17)12-4-2-3-11(7-12)8-14/h2-7H,9H2,1H3
InChI Key:
JDWWEBGWIHBPOD-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1)C(=O)Cn1ccnc1C
Properties
Complexity:
333
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
225.09g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
225.251g/mol
Monoisotopic Mass:
225.09g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
58.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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