Cas no 149795-00-6 (3-Buten-2-one,3-methyl-4-nitro-, (3E)-)
149795-00-6 structure
Product Name:3-Buten-2-one,3-methyl-4-nitro-, (3E)-
CAS No:149795-00-6
MF:C5H7NO3
MW:129.113981485367
CID:100079
PubChem ID:10855473
Update Time:2025-04-18
3-Buten-2-one,3-methyl-4-nitro-, (3E)- Chemical and Physical Properties
Names and Identifiers
-
- 3-Buten-2-one,3-methyl-4-nitro-, (3E)-
- 3-Buten-2-one, 3-methyl-4-nitro-, (3E)- (9CI)
- (E)-3-methyl-4-nitrobut-3-en-2-one
- 149795-00-6
-
- Inchi： 1S/C5H7NO3/c1-4(5(2)7)3-6(8)9/h3H,1-2H3/b4-3+
- InChI Key： HBLOOLAOJAVRTK-ONEGZZNKSA-N
- SMILES： O=C(C)/C(=C/[N+](=O)[O-])/C
Computed Properties
- Exact Mass: 129.04261
- Monoisotopic Mass: 129.042593085g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 9
- Rotatable Bond Count: 1
- Complexity: 166
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.4
- Topological Polar Surface Area: 62.9?2
Experimental Properties
- PSA: 60.21
3-Buten-2-one,3-methyl-4-nitro-, (3E)- Related Literature
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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Chengbin Yang,Hing Lun Tsang,Pui Man Lau,Ken-Tye Yong,Ho Pui Ho,Siu Kai Kong Analyst, 2017,142, 3579-3587
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Dhamodaran Manikandan,S. Amirthapandian,I. S. Zhidkov,A. I. Kukharenko,S. O. Cholakh,Ramaswamy Murugan Phys. Chem. Chem. Phys., 2018,20, 6500-6514
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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