3,9-diisocyanato-4,11-dimethylspiro[5.5]undecane

C15H22N2O2 — CID 20682578

IUPAC3,9-diisocyanato-4,11-dimethylspiro[5.5]undecane
SMILESCC1CC2(CCC(N=C=O)CC2C)CCC1N=C=O
InChIInChI=1S/C15H22N2O2/c1-11-8-15(6-4-14(11)17-10-19)5-3-13(16-9-18)7-12(15)2/h11-14H,3-8H2,1-2H3
InChIKeyXBEQVGFAIKGUMH-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.02
Rot. Bonds2

About 3,9-diisocyanato-4,11-dimethylspiro[5.5]undecane

3,9-diisocyanato-4,11-dimethylspiro[5.5]undecane (PubChem CID 20682578) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3,9-diisocyanato-4,11-dimethylspiro[5.5]undecane.

Molecular Properties

Compound Name3,9-diisocyanato-4,11-dimethylspiro[5.5]undecane
PubChem CID20682578
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3,9-diisocyanato-4,11-dimethylspiro[5.5]undecane
SMILESCC1CC2(CCC(N=C=O)CC2C)CCC1N=C=O
InChIInChI=1S/C15H22N2O2/c1-11-8-15(6-4-14(11)17-10-19)5-3-13(16-9-18)7-12(15)2/h11-14H,3-8H2,1-2H3
InChIKeyXBEQVGFAIKGUMH-UHFFFAOYSA-N
XLogP3.02
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.02
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 3,9-diisocyanato-4,11-dimethylspiro[5.5]undecane?
The IUPAC name of 3,9-diisocyanato-4,11-dimethylspiro[5.5]undecane (CID 20682578) is 3,9-diisocyanato-4,11-dimethylspiro[5.5]undecane.
What is the SMILES notation for 3,9-diisocyanato-4,11-dimethylspiro[5.5]undecane?
The canonical SMILES for 3,9-diisocyanato-4,11-dimethylspiro[5.5]undecane is CC1CC2(CCC(N=C=O)CC2C)CCC1N=C=O.
What is the InChIKey of 3,9-diisocyanato-4,11-dimethylspiro[5.5]undecane?
The InChIKey is XBEQVGFAIKGUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11-8-15(6-4-14(11)17-10-19)5-3-13(16-9-18)7-12(15)2/h11-14H,3-8H2,1-2H3.
What are the key properties of 3,9-diisocyanato-4,11-dimethylspiro[5.5]undecane?
3,9-diisocyanato-4,11-dimethylspiro[5.5]undecane has a molecular weight of 262.35 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diisocyanato-4,11-dimethylspiro[5.5]undecane is sourced from PubChem (CID 20682578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).