3-(1,3-benzodioxol-5-yl)-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole

C15H12N2O4 — CID 54578710

IUPAC3-(1,3-benzodioxol-5-yl)-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole
SMILESCC1(c2ccccn2)ON=C(c2ccc3c(c2)OCO3)O1
InChIInChI=1S/C15H12N2O4/c1-15(13-4-2-3-7-16-13)20-14(17-21-15)10-5-6-11-12(8-10)19-9-18-11/h2-8H,9H2,1H3
InChIKeyNHFJYBJXXGRACV-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.39
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole

3-(1,3-benzodioxol-5-yl)-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole (PubChem CID 54578710) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole
PubChem CID54578710
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole
SMILESCC1(c2ccccn2)ON=C(c2ccc3c(c2)OCO3)O1
InChIInChI=1S/C15H12N2O4/c1-15(13-4-2-3-7-16-13)20-14(17-21-15)10-5-6-11-12(8-10)19-9-18-11/h2-8H,9H2,1H3
InChIKeyNHFJYBJXXGRACV-UHFFFAOYSA-N
XLogP2.39
TPSA62.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(1,3-benzodioxol-5-yl)-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole (CID 54578710) is 3-(1,3-benzodioxol-5-yl)-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole is CC1(c2ccccn2)ON=C(c2ccc3c(c2)OCO3)O1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole?
The InChIKey is NHFJYBJXXGRACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-15(13-4-2-3-7-16-13)20-14(17-21-15)10-5-6-11-12(8-10)19-9-18-11/h2-8H,9H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole?
3-(1,3-benzodioxol-5-yl)-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole has a molecular weight of 284.27 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole is sourced from PubChem (CID 54578710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).