6-isocyanatospiro[2.5]octane

C9H13NO — CID 82417305

IUPAC6-isocyanatospiro[2.5]octane
SMILESO=C=NC1CCC2(CC1)CC2
InChIInChI=1S/C9H13NO/c11-7-10-8-1-3-9(4-2-8)5-6-9/h8H,1-6H2
InChIKeyDOBNLYXJSDUWIR-UHFFFAOYSA-N
MW151.21 g/mol
LogP2.05
Rot. Bonds1

About 6-isocyanatospiro[2.5]octane

6-isocyanatospiro[2.5]octane (PubChem CID 82417305) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 6-isocyanatospiro[2.5]octane.

Molecular Properties

Compound Name6-isocyanatospiro[2.5]octane
PubChem CID82417305
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name6-isocyanatospiro[2.5]octane
SMILESO=C=NC1CCC2(CC1)CC2
InChIInChI=1S/C9H13NO/c11-7-10-8-1-3-9(4-2-8)5-6-9/h8H,1-6H2
InChIKeyDOBNLYXJSDUWIR-UHFFFAOYSA-N
XLogP2.05
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-isocyanatospiro[2.5]octane?
The IUPAC name of 6-isocyanatospiro[2.5]octane (CID 82417305) is 6-isocyanatospiro[2.5]octane.
What is the SMILES notation for 6-isocyanatospiro[2.5]octane?
The canonical SMILES for 6-isocyanatospiro[2.5]octane is O=C=NC1CCC2(CC1)CC2.
What is the InChIKey of 6-isocyanatospiro[2.5]octane?
The InChIKey is DOBNLYXJSDUWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c11-7-10-8-1-3-9(4-2-8)5-6-9/h8H,1-6H2.
What are the key properties of 6-isocyanatospiro[2.5]octane?
6-isocyanatospiro[2.5]octane has a molecular weight of 151.21 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyanatospiro[2.5]octane is sourced from PubChem (CID 82417305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).