5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid

C12H12N2O4 — CID 39350630

IUPAC5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
SMILESCc1cccc(OCc2nnc(C(=O)O)o2)c1C
InChIInChI=1S/C12H12N2O4/c1-7-4-3-5-9(8(7)2)17-6-10-13-14-11(18-10)12(15)16/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyHYKJJMYLZSBLNZ-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.96
Rot. Bonds4

About 5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid

5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid (PubChem CID 39350630) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
PubChem CID39350630
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
SMILESCc1cccc(OCc2nnc(C(=O)O)o2)c1C
InChIInChI=1S/C12H12N2O4/c1-7-4-3-5-9(8(7)2)17-6-10-13-14-11(18-10)12(15)16/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyHYKJJMYLZSBLNZ-UHFFFAOYSA-N
XLogP1.96
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 39362069
5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 39363718
5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 82044133
2-[2-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,3-oxazol-4-yl]acetic acid
CID 82219984
2-[(2,3-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 82168712
1-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]ethanone
CID 28782324
5-[(2,3-dimethylphenoxy)methyl]-2-methoxybenzoic acid
CID 65339710
5-[(3,4-difluorophenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 39358044
[5-[(2,3-dimethylphenoxy)methyl]furan-2-yl]methanamine
CID 62455058
4-[(2,3-dimethylphenoxy)methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid
CID 82226881
5-(2-phenoxyethyl)-1,3,4-oxadiazole-2-carboxylic acid
CID 112619546
2-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,3,4-oxadiazole
CID 78906446

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
The IUPAC name of 5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid (CID 39350630) is 5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid.
What is the SMILES notation for 5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
The canonical SMILES for 5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid is Cc1cccc(OCc2nnc(C(=O)O)o2)c1C.
What is the InChIKey of 5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
The InChIKey is HYKJJMYLZSBLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7-4-3-5-9(8(7)2)17-6-10-13-14-11(18-10)12(15)16/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid is sourced from PubChem (CID 39350630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).