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

C12H12N2O4 — CID 63382059

IUPAC3-[5-(2-methoxyethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCOCCc1nnc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C12H12N2O4/c1-17-6-5-10-13-14-11(18-10)8-3-2-4-9(7-8)12(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
InChIKeyUMRQRZYJVCNJTC-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.62
Rot. Bonds5

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

3-[5-(2-methoxyethyl)-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 63382059) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-[5-(2-methoxyethyl)-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(2-methoxyethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID63382059
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-[5-(2-methoxyethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCOCCc1nnc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C12H12N2O4/c1-17-6-5-10-13-14-11(18-10)8-3-2-4-9(7-8)12(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
InChIKeyUMRQRZYJVCNJTC-UHFFFAOYSA-N
XLogP1.62
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methoxyethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 3-[5-(2-methoxyethyl)-1,3,4-oxadiazol-2-yl]benzoic acid (CID 63382059) is 3-[5-(2-methoxyethyl)-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-(2-methoxyethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[5-(2-methoxyethyl)-1,3,4-oxadiazol-2-yl]benzoic acid is COCCc1nnc(-c2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[5-(2-methoxyethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is UMRQRZYJVCNJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-17-6-5-10-13-14-11(18-10)8-3-2-4-9(7-8)12(15)16/h2-4,7H,5-6H2,1H3,(H,15,16).
What are the key properties of 3-[5-(2-methoxyethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
3-[5-(2-methoxyethyl)-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 248.24 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methoxyethyl)-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 63382059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).