Cas no 21620-05-3 (Carbonic acid, methyl2-nitro-3-pyridinyl ester)
21620-05-3 structure
Product Name:Carbonic acid, methyl2-nitro-3-pyridinyl ester
CAS No:21620-05-3
MF:C7H6N2O5
MW:198.13294172287
CID:250040
Update Time:2024-01-26
Carbonic acid, methyl2-nitro-3-pyridinyl ester Chemical and Physical Properties
Names and Identifiers
-
- Carbonic acid, methyl2-nitro-3-pyridinyl ester
- Carbonicacid, methyl 2-nitro-3-pyridyl ester (8CI)
- Methyl 2-nitro-3-pyridyl carbonate
- Pyridine, 3-[(methoxycarbonyl)oxy]-2-nitro
- Carbonic acid, methyl 2-nitro-3-pyridinyl ester (9CI)
- Carbonic acid, methyl 2-nitro-3-pyridinyl ester
-
- Inchi： 1S/C7H6N2O5/c1-13-7(10)14-5-3-2-4-8-6(5)9(11)12/h2-4H,1H3
- InChI Key： PPTYTAHMWXEWNY-UHFFFAOYSA-N
- SMILES： C(OC1=CC=CN=C1[N+]([O-])=O)(=O)OC
Computed Properties
- Exact Mass: 197.01985
- Monoisotopic Mass: 198.028
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 14
- Rotatable Bond Count: 3
- Complexity: 227
- 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: 0.9
- Topological Polar Surface Area: 94.2A^2
Experimental Properties
- PSA: 105.39
Carbonic acid, methyl2-nitro-3-pyridinyl ester Related Literature
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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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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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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