Cas no 139548-84-8 (3-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-2-oxo-5-propyl-)
139548-84-8 structure
Product Name:3-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-2-oxo-5-propyl-
CAS No:139548-84-8
MF:C10H12N2O
MW:176.215082168579
CID:1275163
PubChem ID:10419702
Update Time:2025-04-20
3-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-2-oxo-5-propyl- Chemical and Physical Properties
Names and Identifiers
-
- 3-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-2-oxo-5-propyl-
- 6-methyl-2-oxo-5-propyl-1,2-dihydropyridine-3-carbonitrile
- 139548-84-8
- SCHEMBL9341336
- DA-10775
-
- Inchi： 1S/C10H12N2O/c1-3-4-8-5-9(6-11)10(13)12-7(8)2/h5H,3-4H2,1-2H3,(H,12,13)
- InChI Key： GKZKBARRJATKGH-UHFFFAOYSA-N
- SMILES： O=C1C(C#N)=CC(=C(C)N1)CCC
Computed Properties
- Exact Mass: 176.09506
- Monoisotopic Mass: 176.094963011g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 2
- Complexity: 341
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.8
- Topological Polar Surface Area: 52.9?2
Experimental Properties
- PSA: 52.89
3-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-2-oxo-5-propyl- Related Literature
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Xin Fu,Qing-rong Liang,Rong-guang Luo,Yan-shu Li,Xiao-ping Xiao,Lu-lu Yu,Wen-zhe Shan,Guang-qin Fan J. Mater. Chem. B, 2019,7, 3088-3099
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Juan J. Sánchez,Miguel López-Haro,Juan C. Hernández-Garrido,Ginesa Blanco,Miguel A. Cauqui,José M. Rodríguez-Izquierdo,José A. Pérez-Omil,José J. Calvino,María P. Yeste J. Mater. Chem. A, 2019,7, 8993-9003
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Govind Reddy Mol. Syst. Des. Eng., 2021,6, 779-789
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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