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82501-33-5 | 3-tert-Butyl-4H-indeno(2,1-d)isoxazol-4-one
CAS No: 82501-33-5 Catalog No: AG004Z6V MDL No:
Product Description
Catalog Number:
AG004Z6V
Chemical Name:
3-tert-Butyl-4H-indeno(2,1-d)isoxazol-4-one
CAS Number:
82501-33-5
Molecular Formula:
C14H13NO2
Molecular Weight:
227.2585
IUPAC Name:
3-tert-butylindeno[2,1-d][1,2]oxazol-4-one
InChI:
InChI=1S/C14H13NO2/c1-14(2,3)13-10-11(16)8-6-4-5-7-9(8)12(10)17-15-13/h4-7H,1-3H3
InChI Key:
BMDHNHWPNFUMLL-UHFFFAOYSA-N
SMILES:
O=C1c2ccccc2c2c1c(no2)C(C)(C)C
UNII:
YD4G6D3APG
NSC Number:
370848
Properties
Complexity:
334
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.095g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
227.263g/mol
Monoisotopic Mass:
227.095g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
43.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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