Basic information
- CAS
4997-39-1- Standard SMILES
CN(CC#N)CC(O)C(O)C(O)C(O)CO- InChIKey
WRCLQLFDPLSVSG-UHFFFAOYSA-N- Molecular formula
- C9H18N2O5
- Average molar mass
- 234.25 g/mol
- Monoisotopic mass
- 234.12157168
Names & identifiers
- Preferred name
- 1-[(Cyanomethyl)(methyl)amino]-1-deoxyhexitol
- IUPAC
- 2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetonitrile
Names & synonyms
4997-39-11-[(cyanomethyl)(methyl)amino]-1-deoxyhexitolNSC40754DTXSID50964481NSC-40754
Database identifiers
- CAS
4997-39-1- PubChem CID
- 237341
- DTXSID
DTXSID50964481
Properties
Computed structural properties
- XLogP
- -3.1
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 241
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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