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Home > Pyridines > 825638-16-2
825638-16-2 | 3-Pyridinecarbonitrile, 1,6-dihydro-4-(2-methoxyphenyl)-6-oxo-
CAS No: 825638-16-2 Catalog No: AG004Y3P MDL No:
Product Description
Catalog Number:
AG004Y3P
Chemical Name:
3-Pyridinecarbonitrile, 1,6-dihydro-4-(2-methoxyphenyl)-6-oxo-
CAS Number:
825638-16-2
Molecular Formula:
C13H10N2O2
Molecular Weight:
226.2307
IUPAC Name:
4-(2-methoxyphenyl)-6-oxo-1H-pyridine-3-carbonitrile
InChI:
InChI=1S/C13H10N2O2/c1-17-12-5-3-2-4-10(12)11-6-13(16)15-8-9(11)7-14/h2-6,8H,1H3,(H,15,16)
InChI Key:
SRQGRPXTVKFMCC-UHFFFAOYSA-N
SMILES:
COc1ccccc1c1cc(=O)[nH]cc1C#N
Properties
Complexity:
428
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.074g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
226.235g/mol
Monoisotopic Mass:
226.074g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
62.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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