2-(3-isocyanatophenyl)-5,5-dimethyl-1,3-dioxane

C13H15NO3 — CID 169355560

IUPAC2-(3-isocyanatophenyl)-5,5-dimethyl-1,3-dioxane
SMILESCC1(C)COC(c2cccc(N=C=O)c2)OC1
InChIInChI=1S/C13H15NO3/c1-13(2)7-16-12(17-8-13)10-4-3-5-11(6-10)14-9-15/h3-6,12H,7-8H2,1-2H3
InChIKeyCNTSADAIBIDUCA-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.73
Rot. Bonds2

About 2-(3-isocyanatophenyl)-5,5-dimethyl-1,3-dioxane

2-(3-isocyanatophenyl)-5,5-dimethyl-1,3-dioxane (PubChem CID 169355560) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(3-isocyanatophenyl)-5,5-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-(3-isocyanatophenyl)-5,5-dimethyl-1,3-dioxane
PubChem CID169355560
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-(3-isocyanatophenyl)-5,5-dimethyl-1,3-dioxane
SMILESCC1(C)COC(c2cccc(N=C=O)c2)OC1
InChIInChI=1S/C13H15NO3/c1-13(2)7-16-12(17-8-13)10-4-3-5-11(6-10)14-9-15/h3-6,12H,7-8H2,1-2H3
InChIKeyCNTSADAIBIDUCA-UHFFFAOYSA-N
XLogP2.73
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.73
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 2-(3-isocyanatophenyl)-5,5-dimethyl-1,3-dioxane?
The IUPAC name of 2-(3-isocyanatophenyl)-5,5-dimethyl-1,3-dioxane (CID 169355560) is 2-(3-isocyanatophenyl)-5,5-dimethyl-1,3-dioxane.
What is the SMILES notation for 2-(3-isocyanatophenyl)-5,5-dimethyl-1,3-dioxane?
The canonical SMILES for 2-(3-isocyanatophenyl)-5,5-dimethyl-1,3-dioxane is CC1(C)COC(c2cccc(N=C=O)c2)OC1.
What is the InChIKey of 2-(3-isocyanatophenyl)-5,5-dimethyl-1,3-dioxane?
The InChIKey is CNTSADAIBIDUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-13(2)7-16-12(17-8-13)10-4-3-5-11(6-10)14-9-15/h3-6,12H,7-8H2,1-2H3.
What are the key properties of 2-(3-isocyanatophenyl)-5,5-dimethyl-1,3-dioxane?
2-(3-isocyanatophenyl)-5,5-dimethyl-1,3-dioxane has a molecular weight of 233.27 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isocyanatophenyl)-5,5-dimethyl-1,3-dioxane is sourced from PubChem (CID 169355560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).