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Home > Imidazoles > 183500-37-0
183500-37-0 | Benzonitrile, 4-[(5-formyl-1H-imidazol-1-yl)methyl]-
CAS No: 183500-37-0 Catalog No: AG0027MU MDL No:
Product Description
Catalog Number:
AG0027MU
Chemical Name:
Benzonitrile, 4-[(5-formyl-1H-imidazol-1-yl)methyl]-
CAS Number:
183500-37-0
Molecular Formula:
C12H9N3O
Molecular Weight:
211.2194
IUPAC Name:
4-[(5-formylimidazol-1-yl)methyl]benzonitrile
InChI:
InChI=1S/C12H9N3O/c13-5-10-1-3-11(4-2-10)7-15-9-14-6-12(15)8-16/h1-4,6,8-9H,7H2
InChI Key:
AMUOEEKBBOOOCV-UHFFFAOYSA-N
SMILES:
O=Cc1cncn1Cc1ccc(cc1)C#N
Properties
Complexity:
288
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
211.075g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
211.224g/mol
Monoisotopic Mass:
211.075g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
58.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
Literature
| Title | Journal |
|---|---|
| Synthesis, biological evaluation, and molecular modeling of 1-benzyl-1H-imidazoles as selective inhibitors of aldosterone synthase (CYP11B2). | Journal of medicinal chemistry 20100225 |
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