3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoic acid

C11H10N2O4 — CID 63382460

IUPAC3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCOCc1nnc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C11H10N2O4/c1-16-6-9-12-13-10(17-9)7-3-2-4-8(5-7)11(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKeyDAGKJRITTPHHRD-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.58
Rot. Bonds4

About 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoic acid

3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 63382460) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID63382460
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCOCc1nnc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C11H10N2O4/c1-16-6-9-12-13-10(17-9)7-3-2-4-8(5-7)11(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKeyDAGKJRITTPHHRD-UHFFFAOYSA-N
XLogP1.58
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate
CID 651752
1,3,4-Oxadiazole-2-methanol, 5-phenyl-
CID 3041361
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(hydroxymethyl)benzoate
CID 2403875
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl benzoate
CID 5178828
Butyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate
CID 589249
3-[[Oxo-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methoxy]methyl]benzoic acid ethyl ester
CID 1249317
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2092000
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7194951
3-[5-(2-Fluorophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 57906811
1,3,4-Oxadiazole-2-methanol, 5-(3-methylphenyl)-
CID 3041364
1,3,4-Oxadiazole-2-methanol, 5-(4-methylphenyl)-
CID 3041365
5-Phenyl-1,3,4-oxadiazole-2-carboxylic acid
CID 23358687

Frequently Asked Questions

What is the IUPAC name of 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoic acid (CID 63382460) is 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoic acid is COCc1nnc(-c2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is DAGKJRITTPHHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-16-6-9-12-13-10(17-9)7-3-2-4-8(5-7)11(14)15/h2-5H,6H2,1H3,(H,14,15).
What are the key properties of 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 234.21 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 63382460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).