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88911-61-9 | 1-Octen-3-one, 1-(3-bromo-4-pyridinyl)-, (E)-
CAS No: 88911-61-9 Catalog No: AG00490V MDL No:
Product Description
Catalog Number:
AG00490V
Chemical Name:
1-Octen-3-one, 1-(3-bromo-4-pyridinyl)-, (E)-
CAS Number:
88911-61-9
Molecular Formula:
C13H16BrNO
Molecular Weight:
282.1762
IUPAC Name:
1-(3-bromopyridin-4-yl)oct-1-en-3-one
InChI:
InChI=1S/C13H16BrNO/c1-2-3-4-5-12(16)7-6-11-8-9-15-10-13(11)14/h6-10H,2-5H2,1H3
InChI Key:
HBKMWPWYNDFJSD-UHFFFAOYSA-N
SMILES:
CCCCCC(=O)/C=C/c1ccncc1Br
Properties
Complexity:
240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.042g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
282.181g/mol
Monoisotopic Mass:
281.042g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
30A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.6
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