Home Nitriles 3-Amino-1,2-benzisoxazole-6-carbonitrile

3-Amino-1,2-benzisoxazole-6-carbonitrile

CAS No.:
229623-53-4
Catalog Number:
AG002LPB
Molecular Formula:
C8H5N3O
Molecular Weight:
159.1448
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Product Description
Catalog Number:
AG002LPB
Chemical Name:
3-Amino-1,2-benzisoxazole-6-carbonitrile
CAS Number:
229623-53-4
Molecular Formula:
C8H5N3O
Molecular Weight:
159.1448
MDL Number:
MFCD09907912
IUPAC Name:
3-amino-1,2-benzoxazole-6-carbonitrile
InChI:
InChI=1S/C8H5N3O/c9-4-5-1-2-6-7(3-5)12-11-8(6)10/h1-3H,(H2,10,11)
InChI Key:
OCJIURFDSUKEMM-UHFFFAOYSA-N
SMILES:
N#Cc1ccc2c(c1)onc2N
Properties
Complexity:
222  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
159.043g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
159.148g/mol
Monoisotopic Mass:
159.043g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
75.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1  
Properties