Cas no 127528-53-4 (Heptanenitrile, 4,6-dioxo- (9CI))
127528-53-4 structure
Product Name:Heptanenitrile, 4,6-dioxo- (9CI)
CAS No:127528-53-4
MF:C7H9NO2
MW:139.151861906052
CID:1221717
PubChem ID:19789954
Update Time:2025-04-20
Heptanenitrile, 4,6-dioxo- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Heptanenitrile, 4,6-dioxo- (9CI)
- 4,6-dioxoheptanenitrile
- UWTVKNXZTGSDDT-UHFFFAOYSA-N
- 127528-53-4
- SCHEMBL9464575
- DB-276654
- 3,5-Dioxohexylcyanide
- HEPTANENITRILE, 4,6-DIOXO-
- AMY9073
-
- Inchi： 1S/C7H9NO2/c1-6(9)5-7(10)3-2-4-8/h2-3,5H2,1H3
- InChI Key： UWTVKNXZTGSDDT-UHFFFAOYSA-N
- SMILES： O=C(CC(C)=O)CCC#N
Computed Properties
- Exact Mass: 139.06337
- Monoisotopic Mass: 139.063328530g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 10
- Rotatable Bond Count: 4
- Complexity: 187
- 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: -0.6
- Topological Polar Surface Area: 57.9?2
Experimental Properties
- PSA: 57.93
Heptanenitrile, 4,6-dioxo- (9CI) Related Literature
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
-
Yiding Jiao,Liqun Kang,Jasper Berry-Gair,Kit McColl,Jianwei Li,Haobo Dong,Hao Jiang,Ryan Wang,Furio Corà,Dan J. L. Brett,Ivan P. Parkin J. Mater. Chem. A, 2020,8, 22075-22082
-
Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
127528-53-4 (Heptanenitrile, 4,6-dioxo- (9CI)) Related Products
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