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114444-10-9 | 3-Pyridinepropanenitrile, α-(3-chlorophenyl)-β-oxo-
CAS No: 114444-10-9 Catalog No: AG000EEW MDL No:MFCD09753529
Product Description
Catalog Number:
AG000EEW
Chemical Name:
3-Pyridinepropanenitrile, α-(3-chlorophenyl)-β-oxo-
CAS Number:
114444-10-9
Molecular Formula:
C14H9ClN2O
Molecular Weight:
256.6871
MDL Number:
MFCD09753529
IUPAC Name:
2-(3-chlorophenyl)-3-oxo-3-pyridin-3-ylpropanenitrile
InChI:
InChI=1S/C14H9ClN2O/c15-12-5-1-3-10(7-12)13(8-16)14(18)11-4-2-6-17-9-11/h1-7,9,13H
InChI Key:
NKCUVXMEZYNGKA-UHFFFAOYSA-N
SMILES:
N#CC(C(=O)c1cccnc1)c1cccc(c1)Cl
Properties
Complexity:
349
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.04g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
256.689g/mol
Monoisotopic Mass:
256.04g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
53.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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