Cas no 116115-76-5 (1-Isoquinolinecarboxaldehyde, 3-bromo-)
116115-76-5 structure
Product Name:1-Isoquinolinecarboxaldehyde, 3-bromo-
CAS No:116115-76-5
MF:C10H6BrNO
MW:236.064741611481
CID:3646741
PubChem ID:14086981
Update Time:2025-04-22
1-Isoquinolinecarboxaldehyde, 3-bromo- Chemical and Physical Properties
Names and Identifiers
-
- 1-Isoquinolinecarboxaldehyde, 3-bromo-
- SCHEMBL4971765
- 116115-76-5
- DB-204206
- 3-Bromo-1-isoquinolinecarboxaldehyde
- 3-Bromoisoquinoline-1-carbaldehyde
-
- Inchi： 1S/C10H6BrNO/c11-10-5-7-3-1-2-4-8(7)9(6-13)12-10/h1-6H
- InChI Key： CIIDPLCFWFINKG-UHFFFAOYSA-N
- SMILES： C1(C=O)C2=C(C=CC=C2)C=C(Br)N=1
Computed Properties
- Exact Mass: 234.96328Da
- Monoisotopic Mass: 234.96328Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 197
- 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: 2.9
- Topological Polar Surface Area: 30?2
1-Isoquinolinecarboxaldehyde, 3-bromo- Related Literature
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Shaun D. Wong,Edward I. Solomon Dalton Trans., 2014,43, 17567-17577
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Vitaly Gurylev,Chung-Yi Su,Tsong-Pyng Perng Phys. Chem. Chem. Phys., 2016,18, 16033-16038
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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