Cas no 22381-52-8 (3-methyl-1-Isoquinolinecarbonitrile)
22381-52-8 structure
Product Name:3-methyl-1-Isoquinolinecarbonitrile
CAS No:22381-52-8
MF:C11H8N2
MW:168.194622039795
CID:1109393
PubChem ID:597796
Update Time:2025-04-20
3-methyl-1-Isoquinolinecarbonitrile Chemical and Physical Properties
Names and Identifiers
-
- 3-methyl-1-Isoquinolinecarbonitrile
- 3-methylisoquinoline-1-carbonitrile
- 3-Methyl-1-isoquinolinecarbonitrile #
- WYQGDQMTXPFAFX-UHFFFAOYSA-N
- 1-Isoquinolinecarbonitrile, 3-methyl-
- DTXSID20344554
- SCHEMBL3548763
- DA-23318
- Isoquinaldonitrile, 3-methyl-
- 22381-52-8
-
- Inchi： 1S/C11H8N2/c1-8-6-9-4-2-3-5-10(9)11(7-12)13-8/h2-6H,1H3
- InChI Key： WYQGDQMTXPFAFX-UHFFFAOYSA-N
- SMILES： N1C(C#N)=C2C=CC=CC2=CC=1C
Computed Properties
- Exact Mass: 168.068748264g/mol
- Monoisotopic Mass: 168.068748264g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 0
- Complexity: 228
- 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: 2.6
- Topological Polar Surface Area: 36.7?2
3-methyl-1-Isoquinolinecarbonitrile Related Literature
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
22381-52-8 (3-methyl-1-Isoquinolinecarbonitrile) Related Products
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