3-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)-2-methylprop-2-enenitrile

C10H11NO4 — CID 59024630

IUPAC3-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)-2-methylprop-2-enenitrile
SMILESCC(C#N)=CC1=C(O)OC(C)(C)OC1=O
InChIInChI=1S/C10H11NO4/c1-6(5-11)4-7-8(12)14-10(2,3)15-9(7)13/h4,12H,1-3H3
InChIKeyGEJTVECBOMYUTK-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.54
Rot. Bonds1

About 3-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)-2-methylprop-2-enenitrile

3-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)-2-methylprop-2-enenitrile (PubChem CID 59024630) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 3-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name3-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)-2-methylprop-2-enenitrile
PubChem CID59024630
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name3-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)-2-methylprop-2-enenitrile
SMILESCC(C#N)=CC1=C(O)OC(C)(C)OC1=O
InChIInChI=1S/C10H11NO4/c1-6(5-11)4-7-8(12)14-10(2,3)15-9(7)13/h4,12H,1-3H3
InChIKeyGEJTVECBOMYUTK-UHFFFAOYSA-N
XLogP1.54
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)-2-methylprop-2-enenitrile?
The IUPAC name of 3-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)-2-methylprop-2-enenitrile (CID 59024630) is 3-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)-2-methylprop-2-enenitrile.
What is the SMILES notation for 3-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)-2-methylprop-2-enenitrile?
The canonical SMILES for 3-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)-2-methylprop-2-enenitrile is CC(C#N)=CC1=C(O)OC(C)(C)OC1=O.
What is the InChIKey of 3-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)-2-methylprop-2-enenitrile?
The InChIKey is GEJTVECBOMYUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-6(5-11)4-7-8(12)14-10(2,3)15-9(7)13/h4,12H,1-3H3.
What are the key properties of 3-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)-2-methylprop-2-enenitrile?
3-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)-2-methylprop-2-enenitrile has a molecular weight of 209.20 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)-2-methylprop-2-enenitrile is sourced from PubChem (CID 59024630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).