Cas no 94284-25-0 (1H-Pyrrole-3-carboxaldehyde,4-acetyl-1,5-dimethyl-)
94284-25-0 structure
Product Name:1H-Pyrrole-3-carboxaldehyde,4-acetyl-1,5-dimethyl-
CAS No:94284-25-0
MF:C9H11NO2
MW:165.189142465591
CID:798437
PubChem ID:45086357
Update Time:2025-04-19
1H-Pyrrole-3-carboxaldehyde,4-acetyl-1,5-dimethyl- Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrrole-3-carboxaldehyde,4-acetyl-1,5-dimethyl-
- 1H-Pyrrole-3-carboxaldehyde, 4-acetyl-1,5-dimethyl- (9CI)
- 4-Acetyl-1,5-dimethyl-1H-pyrrole-3-carbaldehyde
- 94284-25-0
-
- Inchi： 1S/C9H11NO2/c1-6-9(7(2)12)8(5-11)4-10(6)3/h4-5H,1-3H3
- InChI Key： ZKCDQECYEKDVFW-UHFFFAOYSA-N
- SMILES： O=C(C)C1C(C=O)=CN(C)C=1C
Computed Properties
- Exact Mass: 165.079
- Monoisotopic Mass: 165.079
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 2
- Complexity: 203
- 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: 39.1A^2
- XLogP3: 0.2
1H-Pyrrole-3-carboxaldehyde,4-acetyl-1,5-dimethyl- Related Literature
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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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