Cas no 146426-39-3 (2,1-Benzisoxazole-3-carboxylicacid, 5-nitro-)
146426-39-3 structure
Product Name:2,1-Benzisoxazole-3-carboxylicacid, 5-nitro-
CAS No:146426-39-3
MF:C8H4N2O5
MW:208.12776184082
CID:101191
PubChem ID:57357523
Update Time:2025-04-18
2,1-Benzisoxazole-3-carboxylicacid, 5-nitro- Chemical and Physical Properties
Names and Identifiers
-
- 2,1-Benzisoxazole-3-carboxylicacid, 5-nitro-
- 5-nitro-2,1-benzoxazole-3-carboxylic acid
- 2,1-Benzisoxazole-3-carboxylicacid,5-nitro-(9CI)
- 146426-39-3
- DTXSID90723711
- 5-Nitrobenzo[c]isoxazole-3-carboxylic acid
-
- Inchi： 1S/C8H4N2O5/c11-8(12)7-5-3-4(10(13)14)1-2-6(5)9-15-7/h1-3H,(H,11,12)
- InChI Key： SMCISGSSIJGSDG-UHFFFAOYSA-N
- SMILES： O1C(C(=O)O)=C2C=C(C=CC2=N1)[N+](=O)[O-]
Computed Properties
- Exact Mass: 208.01202123g/mol
- Monoisotopic Mass: 208.01202123g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 15
- Rotatable Bond Count: 1
- Complexity: 289
- 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: 1.4
- Topological Polar Surface Area: 109?2
2,1-Benzisoxazole-3-carboxylicacid, 5-nitro- Related Literature
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Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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