6-(1,2-oxazol-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid

C12H9NO6 — CID 54979334

IUPAC6-(1,2-oxazol-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)c1cc2c(cc1OCc1cnoc1)OCO2
InChIInChI=1S/C12H9NO6/c14-12(15)8-1-10-11(18-6-17-10)2-9(8)16-4-7-3-13-19-5-7/h1-3,5H,4,6H2,(H,14,15)
InChIKeyIBWBHBZHIQFWFN-UHFFFAOYSA-N
MW263.20 g/mol
LogP1.68
Rot. Bonds4

About 6-(1,2-oxazol-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid

6-(1,2-oxazol-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid (PubChem CID 54979334) has the molecular formula C12H9NO6 and a molecular weight of 263.20 g/mol. Its IUPAC name is 6-(1,2-oxazol-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name6-(1,2-oxazol-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
PubChem CID54979334
Molecular FormulaC12H9NO6
Molecular Weight263.20 g/mol
Exact Mass263.04
IUPAC Name6-(1,2-oxazol-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)c1cc2c(cc1OCc1cnoc1)OCO2
InChIInChI=1S/C12H9NO6/c14-12(15)8-1-10-11(18-6-17-10)2-9(8)16-4-7-3-13-19-5-7/h1-3,5H,4,6H2,(H,14,15)
InChIKeyIBWBHBZHIQFWFN-UHFFFAOYSA-N
XLogP1.68
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-2-(1,2-oxazol-4-ylmethoxy)benzoic acid
CID 61223691
6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 54980156
6-(3,3-dimethylbutoxy)-1,3-benzodioxole-5-carboxylic acid
CID 55012908
6-(3-ethoxypropoxy)-1,3-benzodioxole-5-carboxylic acid
CID 65175519
6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid
CID 63947884
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
CID 62386055
1-(1,2-oxazol-4-ylmethoxy)naphthalene-2-carboxylic acid
CID 61223878
6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 61035358
6-[2-(3-methoxypropoxy)ethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 103179970
6-(oxolan-3-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
CID 55012861
[5-bromo-2-(1,2-oxazol-4-ylmethoxy)phenyl]methanol
CID 60869592

Frequently Asked Questions

What is the IUPAC name of 6-(1,2-oxazol-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 6-(1,2-oxazol-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid (CID 54979334) is 6-(1,2-oxazol-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 6-(1,2-oxazol-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 6-(1,2-oxazol-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid is O=C(O)c1cc2c(cc1OCc1cnoc1)OCO2.
What is the InChIKey of 6-(1,2-oxazol-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is IBWBHBZHIQFWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO6/c14-12(15)8-1-10-11(18-6-17-10)2-9(8)16-4-7-3-13-19-5-7/h1-3,5H,4,6H2,(H,14,15).
What are the key properties of 6-(1,2-oxazol-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid?
6-(1,2-oxazol-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 263.20 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2-oxazol-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 54979334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).