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3951-95-9 | 4-Bromoisoquinolin-1(2H)-one
CAS No: 3951-95-9 Catalog No: AG003KUX MDL No:MFCD08437036
Product Description
Catalog Number:
AG003KUX
Chemical Name:
4-Bromoisoquinolin-1(2H)-one
CAS Number:
3951-95-9
Molecular Formula:
C9H6BrNO
Molecular Weight:
224.0540
MDL Number:
MFCD08437036
IUPAC Name:
4-bromo-2H-isoquinolin-1-one
InChI:
InChI=1S/C9H6BrNO/c10-8-5-11-9(12)7-4-2-1-3-6(7)8/h1-5H,(H,11,12)
InChI Key:
ZOPUFLIYIMVOGZ-UHFFFAOYSA-N
SMILES:
O=c1[nH]cc(c2c1cccc2)Br
NSC Number:
265341
Properties
Complexity:
237
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.963g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
224.057g/mol
Monoisotopic Mass:
222.963g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
29.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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