5-(5-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazole-3-carboxylic acid

C12H9NO6 — CID 117411816

IUPAC5-(5-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazole-3-carboxylic acid
SMILESCOc1ccc2c(c1-c1cc(C(=O)O)no1)OCO2
InChIInChI=1S/C12H9NO6/c1-16-7-2-3-8-11(18-5-17-8)10(7)9-4-6(12(14)15)13-19-9/h2-4H,5H2,1H3,(H,14,15)
InChIKeyGAQYJESTXOWRFF-UHFFFAOYSA-N
MW263.20 g/mol
LogP1.78
Rot. Bonds3

About 5-(5-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazole-3-carboxylic acid

5-(5-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 117411816) has the molecular formula C12H9NO6 and a molecular weight of 263.20 g/mol. Its IUPAC name is 5-(5-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazole-3-carboxylic acid
PubChem CID117411816
Molecular FormulaC12H9NO6
Molecular Weight263.20 g/mol
Exact Mass263.04
IUPAC Name5-(5-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazole-3-carboxylic acid
SMILESCOc1ccc2c(c1-c1cc(C(=O)O)no1)OCO2
InChIInChI=1S/C12H9NO6/c1-16-7-2-3-8-11(18-5-17-8)10(7)9-4-6(12(14)15)13-19-9/h2-4H,5H2,1H3,(H,14,15)
InChIKeyGAQYJESTXOWRFF-UHFFFAOYSA-N
XLogP1.78
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(5-methoxy-1,3-dihydro-2-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid
CID 117406628
5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazole-3-carboxylic acid
CID 117470340
5-(2,6-dimethoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117411985
5-(3-fluoro-6-methoxy-2-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117380434
5-(4-chloro-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid
CID 117422475
5-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxylic acid
CID 117435468
5-(5-methoxy-1H-indol-4-yl)-1,2-oxazole-3-carboxylic acid
CID 117398764
5-(2-ethoxy-6-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117411996
5-(6-chloro-2,3-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117455882
5-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2-oxazole-3-carboxylic acid
CID 117443796
2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid
CID 117321217
[3-(5-methoxy-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117375304

Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(5-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazole-3-carboxylic acid (CID 117411816) is 5-(5-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(5-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(5-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazole-3-carboxylic acid is COc1ccc2c(c1-c1cc(C(=O)O)no1)OCO2.
What is the InChIKey of 5-(5-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is GAQYJESTXOWRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO6/c1-16-7-2-3-8-11(18-5-17-8)10(7)9-4-6(12(14)15)13-19-9/h2-4H,5H2,1H3,(H,14,15).
What are the key properties of 5-(5-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazole-3-carboxylic acid?
5-(5-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 263.20 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117411816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).