Cas no 213619-75-1 (3-Buten-2-one, 4-(methylamino)-3-nitro-, (3Z)- (9CI))
213619-75-1 structure
Product Name:3-Buten-2-one, 4-(methylamino)-3-nitro-, (3Z)- (9CI)
CAS No:213619-75-1
MF:C5H8N2O3
MW:144.128621101379
CID:242720
PubChem ID:57357739
Update Time:2025-04-19
3-Buten-2-one, 4-(methylamino)-3-nitro-, (3Z)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 3-Buten-2-one, 4-(methylamino)-3-nitro-, (3Z)- (9CI)
- 4-(methylamino)-3-nitrobut-3-en-2-one
- 213619-75-1
- DTXSID80723826
-
- Inchi： 1S/C5H8N2O3/c1-4(8)5(3-6-2)7(9)10/h3,6H,1-2H3
- InChI Key： UPEVPQDBJVDBIA-UHFFFAOYSA-N
- SMILES： O=C(C)C(=CNC)[N+](=O)[O-]
Computed Properties
- Exact Mass: 144.05354
- Monoisotopic Mass: 144.05349212g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 10
- Rotatable Bond Count: 2
- Complexity: 180
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- XLogP3: 0.8
- Topological Polar Surface Area: 74.9?2
Experimental Properties
- PSA: 72.24
3-Buten-2-one, 4-(methylamino)-3-nitro-, (3Z)- (9CI) Related Literature
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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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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