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88482-12-6 | 1H-Benzimidazole-2-acetonitrile, 1-(1-oxobutyl)-
CAS No: 88482-12-6 Catalog No: AG0049WL MDL No:
Product Description
Catalog Number:
AG0049WL
Chemical Name:
1H-Benzimidazole-2-acetonitrile, 1-(1-oxobutyl)-
CAS Number:
88482-12-6
Molecular Formula:
C13H13N3O
Molecular Weight:
227.2618
IUPAC Name:
2-(1-butanoylbenzimidazol-2-yl)acetonitrile
InChI:
InChI=1S/C13H13N3O/c1-2-5-13(17)16-11-7-4-3-6-10(11)15-12(16)8-9-14/h3-4,6-7H,2,5,8H2,1H3
InChI Key:
QRDVJKSPUTZYHL-UHFFFAOYSA-N
SMILES:
CCCC(=O)n1c(CC#N)nc2c1cccc2
Properties
Complexity:
333
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.106g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
227.267g/mol
Monoisotopic Mass:
227.106g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
58.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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