| CAS Number | 1357397-18-2 |
| Catalog Number | AG01BGCC |
| Chemical Name | Methyl 4-isocyanatobicyclo[2.2.2]octane-1-carboxylate |
| IUPAC Name | methyl 4-isocyanatobicyclo[2.2.2]octane-1-carboxylate |
| InChI | InChI=1S/C11H15NO3/c1-15-9(14)10-2-5-11(6-3-10,7-4-10)12-8-13/h2-7H2,1H3 |
| InChI Key | ZAYSEYYGBGGDJH-UHFFFAOYSA-N |
| MDL Number | MFCD28118871 |
| Molecular Formula | C11H15NO3 |
| Molecular Weight | 209.2417 |
| SMILES | COC(C12CCC(N=C=O)(CC1)CC2)=O |
| Synonyms | Methyl 4-isocyanatobicyclo[2.2.2]octane-1-carboxylate,
1357397-18-2,
A1-01636,
SCHEMBL14475938,
ZINC98210094,
EN300-190337,
|
| Complexity | 306 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 209.105g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 209.245g/mol |
| Monoisotopic Mass | 209.105g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
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