3,6-diisocyanato-3,6-dimethyloctane

C12H20N2O2 — CID 20528064

IUPAC3,6-diisocyanato-3,6-dimethyloctane
SMILESCCC(C)(CCC(C)(CC)N=C=O)N=C=O
InChIInChI=1S/C12H20N2O2/c1-5-11(3,13-9-15)7-8-12(4,6-2)14-10-16/h5-8H2,1-4H3
InChIKeyLJBSXNWMBYWWRH-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.78
Rot. Bonds7

About 3,6-diisocyanato-3,6-dimethyloctane

3,6-diisocyanato-3,6-dimethyloctane (PubChem CID 20528064) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3,6-diisocyanato-3,6-dimethyloctane.

Molecular Properties

Compound Name3,6-diisocyanato-3,6-dimethyloctane
PubChem CID20528064
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3,6-diisocyanato-3,6-dimethyloctane
SMILESCCC(C)(CCC(C)(CC)N=C=O)N=C=O
InChIInChI=1S/C12H20N2O2/c1-5-11(3,13-9-15)7-8-12(4,6-2)14-10-16/h5-8H2,1-4H3
InChIKeyLJBSXNWMBYWWRH-UHFFFAOYSA-N
XLogP2.78
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-diisocyanato-3,6-dimethyloctane?
The IUPAC name of 3,6-diisocyanato-3,6-dimethyloctane (CID 20528064) is 3,6-diisocyanato-3,6-dimethyloctane.
What is the SMILES notation for 3,6-diisocyanato-3,6-dimethyloctane?
The canonical SMILES for 3,6-diisocyanato-3,6-dimethyloctane is CCC(C)(CCC(C)(CC)N=C=O)N=C=O.
What is the InChIKey of 3,6-diisocyanato-3,6-dimethyloctane?
The InChIKey is LJBSXNWMBYWWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-5-11(3,13-9-15)7-8-12(4,6-2)14-10-16/h5-8H2,1-4H3.
What are the key properties of 3,6-diisocyanato-3,6-dimethyloctane?
3,6-diisocyanato-3,6-dimethyloctane has a molecular weight of 224.30 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diisocyanato-3,6-dimethyloctane is sourced from PubChem (CID 20528064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).