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87958-12-1 | 1,2-Diazabicyclo[5.2.0]nona-3,5-dien-9-one, 2-benzoyl-8-bromo-, cis-
CAS No: 87958-12-1 Catalog No: AG004G9Q MDL No:
Product Description
Catalog Number:
AG004G9Q
Chemical Name:
1,2-Diazabicyclo[5.2.0]nona-3,5-dien-9-one, 2-benzoyl-8-bromo-, cis-
CAS Number:
87958-12-1
Molecular Formula:
C14H11BrN2O2
Molecular Weight:
319.1533
IUPAC Name:
(7R,8R)-2-benzoyl-8-bromo-1,2-diazabicyclo[5.2.0]nona-3,5-dien-9-one
InChI:
InChI=1S/C14H11BrN2O2/c15-12-11-8-4-5-9-16(17(11)14(12)19)13(18)10-6-2-1-3-7-10/h1-9,11-12H/t11-,12-/m1/s1
InChI Key:
UROWDVNXRAPZMG-VXGBXAGGSA-N
SMILES:
O=C1[C@H](Br)[C@@H]2N1N(C=CC=C2)C(=O)c1ccccc1
Properties
Complexity:
454
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
318g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
319.158g/mol
Monoisotopic Mass:
318g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
40.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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