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Home > Other Heterocycles > 82241-23-4
82241-23-4 | 2,4,7-Triazabicyclo[4.2.0]oct-1(6)-ene-3,5,8-trione, 7-benzoyl-
CAS No: 82241-23-4 Catalog No: AG00500N MDL No:
Product Description
Catalog Number:
AG00500N
Chemical Name:
2,4,7-Triazabicyclo[4.2.0]oct-1(6)-ene-3,5,8-trione, 7-benzoyl-
CAS Number:
82241-23-4
Molecular Formula:
C12H7N3O4
Molecular Weight:
257.2017
IUPAC Name:
7-benzoyl-2,4,7-triazabicyclo[4.2.0]oct-1(6)-ene-3,5,8-trione
InChI:
InChI=1S/C12H7N3O4/c16-9-8-7(13-12(19)14-9)11(18)15(8)10(17)6-4-2-1-3-5-6/h1-5H,(H2,13,14,16,19)
InChI Key:
JLYDIEPUDSTKBJ-UHFFFAOYSA-N
SMILES:
O=c1[nH]c(=O)c2c([nH]1)c(=O)n2C(=O)c1ccccc1
Properties
Complexity:
531
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
257.044g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
257.205g/mol
Monoisotopic Mass:
257.044g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
95.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0
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