isocyanic acid;spiro[5.5]undecane

C13H22N2O2 — CID 87872594

IUPACisocyanic acid;spiro[5.5]undecane
SMILESC1CCC2(CC1)CCCCC2.N=C=O.N=C=O
InChIInChI=1S/C11H20.2CHNO/c1-3-7-11(8-4-1)9-5-2-6-10-11;2*2-1-3/h1-10H2;2*2H
InChIKeyOZCHIYLJRBSHLZ-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.70
Rot. Bonds

About isocyanic acid;spiro[5.5]undecane

isocyanic acid;spiro[5.5]undecane (PubChem CID 87872594) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is isocyanic acid;spiro[5.5]undecane.

Molecular Properties

Compound Nameisocyanic acid;spiro[5.5]undecane
PubChem CID87872594
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nameisocyanic acid;spiro[5.5]undecane
SMILESC1CCC2(CC1)CCCCC2.N=C=O.N=C=O
InChIInChI=1S/C11H20.2CHNO/c1-3-7-11(8-4-1)9-5-2-6-10-11;2*2-1-3/h1-10H2;2*2H
InChIKeyOZCHIYLJRBSHLZ-UHFFFAOYSA-N
XLogP3.70
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.70
H-Bond Donors ≤ 52
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 isocyanic acid;spiro[5.5]undecane?
The IUPAC name of isocyanic acid;spiro[5.5]undecane (CID 87872594) is isocyanic acid;spiro[5.5]undecane.
What is the SMILES notation for isocyanic acid;spiro[5.5]undecane?
The canonical SMILES for isocyanic acid;spiro[5.5]undecane is C1CCC2(CC1)CCCCC2.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;spiro[5.5]undecane?
The InChIKey is OZCHIYLJRBSHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20.2CHNO/c1-3-7-11(8-4-1)9-5-2-6-10-11;2*2-1-3/h1-10H2;2*2H.
What are the key properties of isocyanic acid;spiro[5.5]undecane?
isocyanic acid;spiro[5.5]undecane has a molecular weight of 238.33 g/mol, XLogP of 3.70, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;spiro[5.5]undecane is sourced from PubChem (CID 87872594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).