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Home > Imidazoles > 1314931-18-4
1314931-18-4 | 3-[1-(1H-imidazol-4-yl)ethyl]benzonitrile
CAS No: 1314931-18-4 Catalog No: AG01AUIH MDL No:MFCD08668045
Product Description
Catalog Number:
AG01AUIH
Chemical Name:
3-[1-(1H-imidazol-4-yl)ethyl]benzonitrile
CAS Number:
1314931-18-4
Molecular Formula:
C12H11N3
Molecular Weight:
197.2358
MDL Number:
MFCD08668045
IUPAC Name:
3-[1-(1H-imidazol-5-yl)ethyl]benzonitrile
InChI:
InChI=1S/C12H11N3/c1-9(12-7-14-8-15-12)11-4-2-3-10(5-11)6-13/h2-5,7-9H,1H3,(H,14,15)
InChI Key:
PFISQWLYGQGULU-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1)C(c1c[nH]cn1)C
Properties
Complexity:
255
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
197.095g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
197.241g/mol
Monoisotopic Mass:
197.095g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
52.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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