2,5-diisocyanato-7,7-dimethylspiro[2.5]octane

C12H16N2O2 — CID 58895679

IUPAC2,5-diisocyanato-7,7-dimethylspiro[2.5]octane
SMILESCC1(C)CC(N=C=O)CC2(CC2N=C=O)C1
InChIInChI=1S/C12H16N2O2/c1-11(2)3-9(13-7-15)4-12(6-11)5-10(12)14-8-16/h9-10H,3-6H2,1-2H3
InChIKeyULMDNMLQGWLPQN-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.00
Rot. Bonds2

About 2,5-diisocyanato-7,7-dimethylspiro[2.5]octane

2,5-diisocyanato-7,7-dimethylspiro[2.5]octane (PubChem CID 58895679) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2,5-diisocyanato-7,7-dimethylspiro[2.5]octane.

Molecular Properties

Compound Name2,5-diisocyanato-7,7-dimethylspiro[2.5]octane
PubChem CID58895679
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2,5-diisocyanato-7,7-dimethylspiro[2.5]octane
SMILESCC1(C)CC(N=C=O)CC2(CC2N=C=O)C1
InChIInChI=1S/C12H16N2O2/c1-11(2)3-9(13-7-15)4-12(6-11)5-10(12)14-8-16/h9-10H,3-6H2,1-2H3
InChIKeyULMDNMLQGWLPQN-UHFFFAOYSA-N
XLogP2.00
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.00
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 2,5-diisocyanato-7,7-dimethylspiro[2.5]octane?
The IUPAC name of 2,5-diisocyanato-7,7-dimethylspiro[2.5]octane (CID 58895679) is 2,5-diisocyanato-7,7-dimethylspiro[2.5]octane.
What is the SMILES notation for 2,5-diisocyanato-7,7-dimethylspiro[2.5]octane?
The canonical SMILES for 2,5-diisocyanato-7,7-dimethylspiro[2.5]octane is CC1(C)CC(N=C=O)CC2(CC2N=C=O)C1.
What is the InChIKey of 2,5-diisocyanato-7,7-dimethylspiro[2.5]octane?
The InChIKey is ULMDNMLQGWLPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-11(2)3-9(13-7-15)4-12(6-11)5-10(12)14-8-16/h9-10H,3-6H2,1-2H3.
What are the key properties of 2,5-diisocyanato-7,7-dimethylspiro[2.5]octane?
2,5-diisocyanato-7,7-dimethylspiro[2.5]octane has a molecular weight of 220.27 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diisocyanato-7,7-dimethylspiro[2.5]octane is sourced from PubChem (CID 58895679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).