Cas no 374112-75-1 (1H-Pyrrolo[2,3-e]-2,1,3-benzoxadiazole(9CI))
![1H-Pyrrolo[2,3-e]-2,1,3-benzoxadiazole(9CI) structure](https://ossimg.kuujia.com/scimg/374500/374112-75-1x500.png)
374112-75-1 structure
Product Name:1H-Pyrrolo[2,3-e]-2,1,3-benzoxadiazole(9CI)
CAS No:374112-75-1
MF:C8H5N3O
MW:159.144800901413
CID:297979
PubChem ID:45121129
Update Time:2025-04-19
1H-Pyrrolo[2,3-e]-2,1,3-benzoxadiazole(9CI) Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrrolo[2,3-e]-2,1,3-benzoxadiazole(9CI)
- 3H-pyrrolo[2,3-e][2,1,3]benzoxadiazole
- pyrrolo[2,3-e]benzofurazan
- DTXSID60669137
- 3H-[1,2,5]Oxadiazolo[3,4-g]indole
- 374112-75-1
- [1,2,5]oxadiazolo[4,3-g]indole
-
- Inchi： 1S/C8H5N3O/c1-2-6-8(11-12-10-6)7-5(1)3-4-9-7/h1-4,10H
- InChI Key： PLKFOJNEXFRBSI-UHFFFAOYSA-N
- SMILES： O1N=C2C(=CC=C3C=CN=C23)N1
Computed Properties
- Exact Mass: 159.04335
- Monoisotopic Mass: 159.043
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 12
- Rotatable Bond Count: 0
- Complexity: 399
- 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
- Surface Charge: 0
- Tautomer Count: 6
- XLogP3: 1.1
- Topological Polar Surface Area: 46A^2
Experimental Properties
- PSA: 45.98
1H-Pyrrolo[2,3-e]-2,1,3-benzoxadiazole(9CI) Related Literature
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Xinhuan Wang,Shuangfei Cai,Cui Qi Analyst, 2017,142, 2500-2506
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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