Cas no 125116-22-5 (Benzonitrile, 4-[(2-oxocyclopentyl)methyl]-)
![Benzonitrile, 4-[(2-oxocyclopentyl)methyl]- structure](https://ossimg.kuujia.com/scimg/125500/125116-22-5x500.png)
125116-22-5 structure
Product Name:Benzonitrile, 4-[(2-oxocyclopentyl)methyl]-
CAS No:125116-22-5
MF:C13H13NO
MW:199.248423337936
CID:2760628
PubChem ID:10631841
Update Time:2025-04-21
Benzonitrile, 4-[(2-oxocyclopentyl)methyl]- Chemical and Physical Properties
Names and Identifiers
-
- SCHEMBL9145699
- Benzonitrile, 4-[(2-oxocyclopentyl)methyl]-
- DB-106329
- 125116-22-5
- DTXSID80442727
-
- Inchi： 1S/C13H13NO/c14-9-11-6-4-10(5-7-11)8-12-2-1-3-13(12)15/h4-7,12H,1-3,8H2
- InChI Key： FDADFPIDKGHHHY-UHFFFAOYSA-N
- SMILES： O=C1CCCC1CC1C=CC(C#N)=CC=1
Computed Properties
- Exact Mass: 199.099714038Da
- Monoisotopic Mass: 199.099714038Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 15
- Rotatable Bond Count: 2
- Complexity: 280
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.1
- Topological Polar Surface Area: 40.9?2
Benzonitrile, 4-[(2-oxocyclopentyl)methyl]- Related Literature
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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