Cas no 61862-91-7 (Quinoline, 1-butyl-1,2,3,4-tetrahydro-7,8-dinitro-)
61862-91-7 structure
Product Name:Quinoline, 1-butyl-1,2,3,4-tetrahydro-7,8-dinitro-
CAS No:61862-91-7
MF:C13H17N3O4
MW:279.291783094406
CID:464196
PubChem ID:12288374
Update Time:2025-04-19
Quinoline, 1-butyl-1,2,3,4-tetrahydro-7,8-dinitro- Chemical and Physical Properties
Names and Identifiers
-
- Quinoline, 1-butyl-1,2,3,4-tetrahydro-7,8-dinitro-
- 1-butyl-7,8-dinitro-3,4-dihydro-2H-quinoline
- 61862-91-7
- DTXSID90484698
-
- Inchi： 1S/C13H17N3O4/c1-2-3-8-14-9-4-5-10-6-7-11(15(17)18)13(12(10)14)16(19)20/h6-7H,2-5,8-9H2,1H3
- InChI Key： DZNJCJIHORSKTG-UHFFFAOYSA-N
- SMILES： [O-][N+](C1=C(C=CC2CCCN(CCCC)C=21)[N+](=O)[O-])=O
Computed Properties
- Exact Mass: 279.12201
- Monoisotopic Mass: 279.12190603g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 20
- Rotatable Bond Count: 3
- Complexity: 366
- 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: 3.3
- Topological Polar Surface Area: 94.9?2
Experimental Properties
- PSA: 89.52
Quinoline, 1-butyl-1,2,3,4-tetrahydro-7,8-dinitro- Related Literature
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Thi Thu Tram Nguyen,Thanh Binh Nguyen Org. Biomol. Chem., 2021,19, 6015-6020
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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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Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
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Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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