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161126-13-2 | 1,7-Azulenedione, 3-bromo-
CAS No: 161126-13-2 Catalog No: AG001S6M MDL No:
Product Description
Catalog Number:
AG001S6M
Chemical Name:
1,7-Azulenedione, 3-bromo-
CAS Number:
161126-13-2
Molecular Formula:
C10H5BrO2
Molecular Weight:
237.0495
IUPAC Name:
3-bromoazulene-1,7-dione
InChI:
InChI=1S/C10H5BrO2/c11-9-5-10(13)8-4-6(12)2-1-3-7(8)9/h1-5H
InChI Key:
HWECYMBZNHKENM-UHFFFAOYSA-N
SMILES:
O=c1cccc2c(c1)C(=O)C=C2Br
Properties
Complexity:
422
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.947g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
237.052g/mol
Monoisotopic Mass:
235.947g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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