5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxylic acid

C12H9NO5 — CID 46949157

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1ncoc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H9NO5/c14-12(15)10-11(18-6-13-10)7-1-2-8-9(5-7)17-4-3-16-8/h1-2,5-6H,3-4H2,(H,14,15)
InChIKeyPJPCFEAMJAQICT-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.81
Rot. Bonds2

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxylic acid

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxylic acid (PubChem CID 46949157) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxylic acid
PubChem CID46949157
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1ncoc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H9NO5/c14-12(15)10-11(18-6-13-10)7-1-2-8-9(5-7)17-4-3-16-8/h1-2,5-6H,3-4H2,(H,14,15)
InChIKeyPJPCFEAMJAQICT-UHFFFAOYSA-N
XLogP1.81
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxylic acid (CID 46949157) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxylic acid is O=C(O)c1ncoc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxylic acid?
The InChIKey is PJPCFEAMJAQICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5/c14-12(15)10-11(18-6-13-10)7-1-2-8-9(5-7)17-4-3-16-8/h1-2,5-6H,3-4H2,(H,14,15).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxylic acid?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxylic acid has a molecular weight of 247.21 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 46949157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).