Cas no 581101-49-7 (Bicyclo[3.1.1]heptane, 3-isocyanato-2,6,6-trimethyl-, (1S,2S,3S,5R)-)
![Bicyclo[3.1.1]heptane, 3-isocyanato-2,6,6-trimethyl-, (1S,2S,3S,5R)- structure](https://ossimg.kuujia.com/scimg/581500/581101-49-7x500.png)
581101-49-7 structure
Product Name:Bicyclo[3.1.1]heptane, 3-isocyanato-2,6,6-trimethyl-, (1S,2S,3S,5R)-
CAS No:581101-49-7
MF:C11H17NO
MW:179.258783102036
CID:1608618
PubChem ID:71443777
Update Time:2025-04-21
Bicyclo[3.1.1]heptane, 3-isocyanato-2,6,6-trimethyl-, (1S,2S,3S,5R)- Chemical and Physical Properties
Names and Identifiers
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- Bicyclo[3.1.1]heptane, 3-isocyanato-2,6,6-trimethyl-, (1S,2S,3S,5R)-
- (1R,3S,4S,5S)-3-isocyanato-4,6,6-trimethylbicyclo[3.1.1]heptane
- (1S,2S,3S,5R)-3-Isocyanato-2,6,6-trimethylbicyclo[3.1.1]heptane
- 581101-49-7
- DTXSID80852589
- SCHEMBL3320759
-
- Inchi： 1S/C11H17NO/c1-7-9-4-8(11(9,2)3)5-10(7)12-6-13/h7-10H,4-5H2,1-3H3/t7-,8+,9-,10-/m0/s1
- InChI Key： VVLNFOCXNDDLEU-JXUBOQSCSA-N
- SMILES： O=C=N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C
Computed Properties
- Exact Mass: 179.13111
- Monoisotopic Mass: 179.131014166g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 265
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 4
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4
- Topological Polar Surface Area: 29.4?2
Experimental Properties
- PSA: 29.43
Bicyclo[3.1.1]heptane, 3-isocyanato-2,6,6-trimethyl-, (1S,2S,3S,5R)- Related Literature
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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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Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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Joseph W. Bennett,Diamond T. Jones,Blake G. Hudson,Joshua Melendez-Rivera,Robert J. Hamers,Sara E. Mason Environ. Sci.: Nano, 2020,7, 1642-1651
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