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131263-10-0 | 1H-Benzimidazole-2-acetonitrile, α-[(4-hydroxyphenyl)methylene]-
CAS No: 131263-10-0 Catalog No: AG000VTT MDL No:
Product Description
Catalog Number:
AG000VTT
Chemical Name:
1H-Benzimidazole-2-acetonitrile, α-[(4-hydroxyphenyl)methylene]-
CAS Number:
131263-10-0
Molecular Formula:
C16H11N3O
Molecular Weight:
261.2780
IUPAC Name:
(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile
InChI:
InChI=1S/C16H11N3O/c17-10-12(9-11-5-7-13(20)8-6-11)16-18-14-3-1-2-4-15(14)19-16/h1-9,20H,(H,18,19)/b12-9+
InChI Key:
ITYSPALUFDQELV-FMIVXFBMSA-N
SMILES:
N#CC(=Cc1ccc(cc1)O)c1nc2c([nH]1)cccc2
Properties
Complexity:
417
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
261.09g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
261.284g/mol
Monoisotopic Mass:
261.09g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
72.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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