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1000895-54-4 | Benzenepentanenitrile, 3,5-dimethoxy-β-oxo-
CAS No: 1000895-54-4 Catalog No: AG0000VW MDL No:MFCD22199282
Product Description
Catalog Number:
AG0000VW
Chemical Name:
Benzenepentanenitrile, 3,5-dimethoxy-β-oxo-
CAS Number:
1000895-54-4
Molecular Formula:
C13H15NO3
Molecular Weight:
233.2631
MDL Number:
MFCD22199282
IUPAC Name:
5-(3,5-dimethoxyphenyl)-3-oxopentanenitrile
InChI:
InChI=1S/C13H15NO3/c1-16-12-7-10(8-13(9-12)17-2)3-4-11(15)5-6-14/h7-9H,3-5H2,1-2H3
InChI Key:
KPKKZOWRRVLKFS-UHFFFAOYSA-N
SMILES:
COc1cc(CCC(=O)CC#N)cc(c1)OC
Properties
Complexity:
282
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
233.105g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
233.267g/mol
Monoisotopic Mass:
233.105g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
59.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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