2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid

C12H12N2O3 — CID 24878722

IUPAC2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
SMILESCc1ccc(Cc2noc(CC(=O)O)n2)cc1
InChIInChI=1S/C12H12N2O3/c1-8-2-4-9(5-3-8)6-10-13-11(17-14-10)7-12(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyZHIYTQTZXXUKBL-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.60
Rot. Bonds4

About 2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid

2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid (PubChem CID 24878722) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
PubChem CID24878722
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
SMILESCc1ccc(Cc2noc(CC(=O)O)n2)cc1
InChIInChI=1S/C12H12N2O3/c1-8-2-4-9(5-3-8)6-10-13-11(17-14-10)7-12(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyZHIYTQTZXXUKBL-UHFFFAOYSA-N
XLogP1.60
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Phenyl-1,2,4-oxadiazole-5-acetic acid
CID 7017713
2-[3-[(4-Bromo-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 24878777
(3-p-Tolyl-[1,2,4]oxadiazol-5-yl)-acetic acid
CID 21494400
2-[3-[(4-Chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 24878665
2-[3-[[4-(Trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 24878666
2-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 24878718
2-[3-[4-(Trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 24878720
2-[3-[(4-Bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 24878776
2-(3-Benzyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 21312937
3-(3-Benzyl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 39870393
2-[3-[(4-Fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 24878775
2-(3-Phenyl-1,2,4-oxadiazol-5-yl)ethan-1-ol
CID 14373586

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid?
The IUPAC name of 2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid (CID 24878722) is 2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid is Cc1ccc(Cc2noc(CC(=O)O)n2)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid?
The InChIKey is ZHIYTQTZXXUKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-8-2-4-9(5-3-8)6-10-13-11(17-14-10)7-12(15)16/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid?
2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid has a molecular weight of 232.24 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid is sourced from PubChem (CID 24878722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).