| CAS Number | 5700-13-0 |
| Catalog Number | AG019EPM(AGN-PC-0NIXIK) |
| Chemical Name | 1,3-Diazocan-2-one |
| IUPAC Name | 1,3-diazocan-2-one |
| InChI | InChI=1S/C6H12N2O/c9-6-7-4-2-1-3-5-8-6/h1-5H2,(H2,7,8,9) |
| InChI Key | RFOHSZFQYMEWMH-UHFFFAOYSA-N |
| MDL Number | MFCD19216992 |
| Molecular Formula | C6H12N2O |
| Molecular Weight | 128.1723 |
| SMILES | O=C1NCCCCCN1 |
| Synonyms | 1,3-diazocan-2-one,
5700-13-0,
hexahydro-1,3-diazocin-2-(1H)-one,
[1,3]diazocan-2-one,
SCHEMBL540697,
MFCD19216992,
AKOS006347685,
CS-0060084,
3,4,5,6,7,8-Hexahydro-1,3-diazocine-2(1H)-one,
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| Complexity | 93.2 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 128.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 128.175g/mol |
| Monoisotopic Mass | 128.095g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 41.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number