ethyl 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate

C12H11BrN2O4 — CID 115369999

IUPACethyl 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2ccc(Br)cc2OC)n1
InChIInChI=1S/C12H11BrN2O4/c1-3-18-12(16)10-14-11(19-15-10)8-5-4-7(13)6-9(8)17-2/h4-6H,3H2,1-2H3
InChIKeyAHDHUVDTODSBQY-UHFFFAOYSA-N
MW327.13 g/mol
LogP2.68
Rot. Bonds4

About ethyl 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate

ethyl 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 115369999) has the molecular formula C12H11BrN2O4 and a molecular weight of 327.13 g/mol. Its IUPAC name is ethyl 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID115369999
Molecular FormulaC12H11BrN2O4
Molecular Weight327.13 g/mol
Exact Mass325.99
IUPAC Nameethyl 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2ccc(Br)cc2OC)n1
InChIInChI=1S/C12H11BrN2O4/c1-3-18-12(16)10-14-11(19-15-10)8-5-4-7(13)6-9(8)17-2/h4-6H,3H2,1-2H3
InChIKeyAHDHUVDTODSBQY-UHFFFAOYSA-N
XLogP2.68
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63382989
5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 115370000
ethyl 5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619253
ethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379413
ethyl 5-(2-amino-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 115970566
ethyl 5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 81117011
2-[5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 113296181
ethyl 5-(3,5-dimethylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379679
5-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 82663419
ethyl 5-(2,5-dimethylfuran-3-yl)-1,2,4-oxadiazole-3-carboxylate
CID 63379548
ethyl 5-(3-amino-4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 107813813
ethyl 5-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379181

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate (CID 115369999) is ethyl 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(-c2ccc(Br)cc2OC)n1.
What is the InChIKey of ethyl 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is AHDHUVDTODSBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4/c1-3-18-12(16)10-14-11(19-15-10)8-5-4-7(13)6-9(8)17-2/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 327.13 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 115369999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).