3-isocyanatospiro[5.5]undecane

C12H19NO — CID 22917818

IUPAC3-isocyanatospiro[5.5]undecane
SMILESO=C=NC1CCC2(CCCCC2)CC1
InChIInChI=1S/C12H19NO/c14-10-13-11-4-8-12(9-5-11)6-2-1-3-7-12/h11H,1-9H2
InChIKeyBBNFCWFFBBAZKP-UHFFFAOYSA-N
MW193.29 g/mol
LogP3.22
Rot. Bonds1

About 3-isocyanatospiro[5.5]undecane

3-isocyanatospiro[5.5]undecane (PubChem CID 22917818) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3-isocyanatospiro[5.5]undecane.

Molecular Properties

Compound Name3-isocyanatospiro[5.5]undecane
PubChem CID22917818
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3-isocyanatospiro[5.5]undecane
SMILESO=C=NC1CCC2(CCCCC2)CC1
InChIInChI=1S/C12H19NO/c14-10-13-11-4-8-12(9-5-11)6-2-1-3-7-12/h11H,1-9H2
InChIKeyBBNFCWFFBBAZKP-UHFFFAOYSA-N
XLogP3.22
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.22
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 3-isocyanatospiro[5.5]undecane?
The IUPAC name of 3-isocyanatospiro[5.5]undecane (CID 22917818) is 3-isocyanatospiro[5.5]undecane.
What is the SMILES notation for 3-isocyanatospiro[5.5]undecane?
The canonical SMILES for 3-isocyanatospiro[5.5]undecane is O=C=NC1CCC2(CCCCC2)CC1.
What is the InChIKey of 3-isocyanatospiro[5.5]undecane?
The InChIKey is BBNFCWFFBBAZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c14-10-13-11-4-8-12(9-5-11)6-2-1-3-7-12/h11H,1-9H2.
What are the key properties of 3-isocyanatospiro[5.5]undecane?
3-isocyanatospiro[5.5]undecane has a molecular weight of 193.29 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatospiro[5.5]undecane is sourced from PubChem (CID 22917818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).