1,6-hexamethylene diisocyanate   Click here for help

GtoPdb Ligand ID: 6291

Synonyms: HDI | HMDI
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 58.86
Molecular weight 168.09
XLogP 4.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C=NCCCCCCN=C=O
Isomeric SMILES O=C=NCCCCCCN=C=O
InChI InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2
InChI Key RRAMGCGOFNQTLD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1,6-Diisocyanatohexane
Synonyms Click here for help
HDI | HMDI
Database Links Click here for help
CAS Registry No. 822-06-0 (source: SciFinder)
ChEBI CHEBI:53578
ChEMBL Ligand CHEMBL1896533
GtoPdb PubChem SID 178102911
PubChem CID 13192
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Wikipedia Hexamethylene diisocyanate