Cas no 16507-07-6 (Methyl 3-methyl-4-nitropentanoate)
16507-07-6 structure
Product Name:Methyl 3-methyl-4-nitropentanoate
CAS No:16507-07-6
MF:C7H13NO4
MW:175.182422399521
CID:2781022
Update Time:2023-08-07
Methyl 3-methyl-4-nitropentanoate Chemical and Physical Properties
Names and Identifiers
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- Methyl 3-methyl-4-nitropentanoate
- 3-Methyl-4-nitropentanoic acid methyl ester
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- Inchi: 1S/C7H13NO4/c1-5(4-7(9)12-3)6(2)8(10)11/h5-6H,4H2,1-3H3
- InChI Key: KSWYRULDGQVGPJ-UHFFFAOYSA-N
- SMILES: O(C)C(CC(C)C(C)[N+](=O)[O-])=O
Computed Properties
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 12
- Rotatable Bond Count: 4
- Complexity: 175
- XLogP3: 1
- Topological Polar Surface Area: 72.1
Methyl 3-methyl-4-nitropentanoate Related Literature
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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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Xinhuan Wang,Shuangfei Cai,Cui Qi Analyst, 2017,142, 2500-2506
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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