(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-hydroxy-4-methylbenzoate

C12H12N2O4 — CID 31047257

IUPAC(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2nc(C)no2)c(O)c1
InChIInChI=1S/C12H12N2O4/c1-7-3-4-9(10(15)5-7)12(16)17-6-11-13-8(2)14-18-11/h3-5,15H,6H2,1-2H3
InChIKeyZMMQVWDAKBACRV-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.75
Rot. Bonds3

About (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-hydroxy-4-methylbenzoate

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-hydroxy-4-methylbenzoate (PubChem CID 31047257) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-hydroxy-4-methylbenzoate
PubChem CID31047257
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2nc(C)no2)c(O)c1
InChIInChI=1S/C12H12N2O4/c1-7-3-4-9(10(15)5-7)12(16)17-6-11-13-8(2)14-18-11/h3-5,15H,6H2,1-2H3
InChIKeyZMMQVWDAKBACRV-UHFFFAOYSA-N
XLogP1.75
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate
CID 16540219
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-hydroxy-4-methylbenzoate
CID 8845331
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 55521981
(4-tert-butyl-2,6-dimethylphenyl)methyl 2-hydroxy-4-methylbenzoate
CID 4222789
(4-fluorophenyl)methyl 2-hydroxy-4-methylbenzoate
CID 7290825
(2-amino-2-oxoethyl) 2-hydroxy-4-methylbenzoate
CID 2469983
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dihydroxybenzoate
CID 35530869
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1,2-dihydroacenaphthylene-5-carboxylate
CID 18147584
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 35834578
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2,4-dihydroxybenzoate
CID 8952733
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 7-methoxy-2-methylquinoline-3-carboxylate
CID 18147585
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 29350373

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-hydroxy-4-methylbenzoate?
The IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-hydroxy-4-methylbenzoate (CID 31047257) is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-hydroxy-4-methylbenzoate?
The canonical SMILES for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)OCc2nc(C)no2)c(O)c1.
What is the InChIKey of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-hydroxy-4-methylbenzoate?
The InChIKey is ZMMQVWDAKBACRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7-3-4-9(10(15)5-7)12(16)17-6-11-13-8(2)14-18-11/h3-5,15H,6H2,1-2H3.
What are the key properties of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-hydroxy-4-methylbenzoate?
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-hydroxy-4-methylbenzoate has a molecular weight of 248.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 31047257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).