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108668-08-2 | Pyrano[4',3':4,5]cyclopent[1,2-d]isoxazole(9CI)
CAS No: 108668-08-2 Catalog No: AG007C3S MDL No:
Product Description
Catalog Number:
AG007C3S
Chemical Name:
Pyrano[4',3':4,5]cyclopent[1,2-d]isoxazole(9CI)
CAS Number:
108668-08-2
Molecular Formula:
C9H5NO2
Molecular Weight:
159.1415
IUPAC Name:
5,11-dioxa-4-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,7,9-pentaene
InChI:
InChI=1S/C9H5NO2/c1-2-11-5-8-6(1)3-9-7(8)4-10-12-9/h1-5H
InChI Key:
AXARDQWYCZKKMN-UHFFFAOYSA-N
SMILES:
o1ccc2c(c1)c1cnoc1c2
Properties
Complexity:
185
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
159.032g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
159.144g/mol
Monoisotopic Mass:
159.032g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
39.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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