Cas no 52648-89-2 (ethanone, 1-(1,4,5-trimethyl-1h-pyrrol-3-yl)- (9ci))
52648-89-2 structure
Product Name:ethanone, 1-(1,4,5-trimethyl-1h-pyrrol-3-yl)- (9ci)
CAS No:52648-89-2
MF:C9H13NO
MW:151.205622434616
CID:937256
PubChem ID:45085818
Update Time:2025-04-19
ethanone, 1-(1,4,5-trimethyl-1h-pyrrol-3-yl)- (9ci) Chemical and Physical Properties
Names and Identifiers
-
- ethanone, 1-(1,4,5-trimethyl-1h-pyrrol-3-yl)- (9ci)
- ETHANONE, 1-(1,4,5-TRIMETHYL-1H-PYRROL-3-YL)-
- DB-326261
- 1-(1,4,5-Trimethyl-1H-pyrrol-3-yl)ethanone
- 52648-89-2
-
- Inchi： 1S/C9H13NO/c1-6-7(2)10(4)5-9(6)8(3)11/h5H,1-4H3
- InChI Key： ZQVMYPJJXXOYHP-UHFFFAOYSA-N
- SMILES： O=C(C)C1=CN(C)C(C)=C1C
Computed Properties
- Exact Mass: 151.1
- Monoisotopic Mass: 151.1
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 11
- Rotatable Bond Count: 1
- Complexity: 167
- 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
- Topological Polar Surface Area: 22A^2
- XLogP3: 1.1
ethanone, 1-(1,4,5-trimethyl-1h-pyrrol-3-yl)- (9ci) Related Literature
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Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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4. An autonomous self-optimizing flow machine for the synthesis of pyridine–oxazoline (PyOX) ligands?Eric Wimmer,Daniel Cortés-Borda,Solène Brochard,Elvina Barré,Charlotte Truchet,Fran?ois-Xavier Felpin React. Chem. Eng., 2019,4, 1608-1615
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Doug Ogrin,Laura H. van Poppel,Simon G. Bott,Andrew R. Barron Dalton Trans., 2004, 3689-3694
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