8,9-diisocyanato-1-methyltricyclo[5.2.1.02,6]decane

C13H16N2O2 — CID 54274500

IUPAC8,9-diisocyanato-1-methyltricyclo[5.2.1.02,6]decane
SMILESCC12CC(C3CCCC31)C(N=C=O)C2N=C=O
InChIInChI=1S/C13H16N2O2/c1-13-5-9(8-3-2-4-10(8)13)11(14-6-16)12(13)15-7-17/h8-12H,2-5H2,1H3
InChIKeyRMLOSAKBBHWOOB-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.85
Rot. Bonds2

About 8,9-diisocyanato-1-methyltricyclo[5.2.1.02,6]decane

8,9-diisocyanato-1-methyltricyclo[5.2.1.02,6]decane (PubChem CID 54274500) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 8,9-diisocyanato-1-methyltricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name8,9-diisocyanato-1-methyltricyclo[5.2.1.02,6]decane
PubChem CID54274500
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name8,9-diisocyanato-1-methyltricyclo[5.2.1.02,6]decane
SMILESCC12CC(C3CCCC31)C(N=C=O)C2N=C=O
InChIInChI=1S/C13H16N2O2/c1-13-5-9(8-3-2-4-10(8)13)11(14-6-16)12(13)15-7-17/h8-12H,2-5H2,1H3
InChIKeyRMLOSAKBBHWOOB-UHFFFAOYSA-N
XLogP1.85
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.85
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 8,9-diisocyanato-1-methyltricyclo[5.2.1.02,6]decane?
The IUPAC name of 8,9-diisocyanato-1-methyltricyclo[5.2.1.02,6]decane (CID 54274500) is 8,9-diisocyanato-1-methyltricyclo[5.2.1.02,6]decane.
What is the SMILES notation for 8,9-diisocyanato-1-methyltricyclo[5.2.1.02,6]decane?
The canonical SMILES for 8,9-diisocyanato-1-methyltricyclo[5.2.1.02,6]decane is CC12CC(C3CCCC31)C(N=C=O)C2N=C=O.
What is the InChIKey of 8,9-diisocyanato-1-methyltricyclo[5.2.1.02,6]decane?
The InChIKey is RMLOSAKBBHWOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-13-5-9(8-3-2-4-10(8)13)11(14-6-16)12(13)15-7-17/h8-12H,2-5H2,1H3.
What are the key properties of 8,9-diisocyanato-1-methyltricyclo[5.2.1.02,6]decane?
8,9-diisocyanato-1-methyltricyclo[5.2.1.02,6]decane has a molecular weight of 232.28 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-diisocyanato-1-methyltricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 54274500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).