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162035-85-0 | 1,2-Benzisoxazole-5-carbonitrile, 2,3-dihydro-3-oxo-
CAS No: 162035-85-0 Catalog No: AG001SNA MDL No:
Product Description
Catalog Number:
AG001SNA
Chemical Name:
1,2-Benzisoxazole-5-carbonitrile, 2,3-dihydro-3-oxo-
CAS Number:
162035-85-0
Molecular Formula:
C8H4N2O2
Molecular Weight:
160.1296
IUPAC Name:
3-oxo-1,2-benzoxazole-5-carbonitrile
InChI:
InChI=1S/C8H4N2O2/c9-4-5-1-2-7-6(3-5)8(11)10-12-7/h1-3H,(H,10,11)
InChI Key:
APYFEOFOBYJQLH-UHFFFAOYSA-N
SMILES:
N#Cc1ccc2c(c1)c(=O)[nH]o2
Properties
Complexity:
255
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
160.027g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
160.132g/mol
Monoisotopic Mass:
160.027g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
62.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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