2-(3-isocyanophenyl)-1,4-dioxane

C11H11NO2 — CID 58902105

IUPAC2-(3-isocyanophenyl)-1,4-dioxane
SMILES[C-]#[N+]c1cccc(C2COCCO2)c1
InChIInChI=1S/C11H11NO2/c1-12-10-4-2-3-9(7-10)11-8-13-5-6-14-11/h2-4,7,11H,5-6,8H2
InChIKeyPELLSWXQLBUDPL-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.33
Rot. Bonds1

About 2-(3-isocyanophenyl)-1,4-dioxane

2-(3-isocyanophenyl)-1,4-dioxane (PubChem CID 58902105) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-(3-isocyanophenyl)-1,4-dioxane.

Molecular Properties

Compound Name2-(3-isocyanophenyl)-1,4-dioxane
PubChem CID58902105
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name2-(3-isocyanophenyl)-1,4-dioxane
SMILES[C-]#[N+]c1cccc(C2COCCO2)c1
InChIInChI=1S/C11H11NO2/c1-12-10-4-2-3-9(7-10)11-8-13-5-6-14-11/h2-4,7,11H,5-6,8H2
InChIKeyPELLSWXQLBUDPL-UHFFFAOYSA-N
XLogP2.33
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-isocyanophenyl)-1,4-dioxane?
The IUPAC name of 2-(3-isocyanophenyl)-1,4-dioxane (CID 58902105) is 2-(3-isocyanophenyl)-1,4-dioxane.
What is the SMILES notation for 2-(3-isocyanophenyl)-1,4-dioxane?
The canonical SMILES for 2-(3-isocyanophenyl)-1,4-dioxane is [C-]#[N+]c1cccc(C2COCCO2)c1.
What is the InChIKey of 2-(3-isocyanophenyl)-1,4-dioxane?
The InChIKey is PELLSWXQLBUDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-12-10-4-2-3-9(7-10)11-8-13-5-6-14-11/h2-4,7,11H,5-6,8H2.
What are the key properties of 2-(3-isocyanophenyl)-1,4-dioxane?
2-(3-isocyanophenyl)-1,4-dioxane has a molecular weight of 189.21 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isocyanophenyl)-1,4-dioxane is sourced from PubChem (CID 58902105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).