methyl 5-(4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate

C10H7BrN2O3 — CID 175668866

IUPACmethyl 5-(4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCOC(=O)c1noc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C10H7BrN2O3/c1-15-10(14)8-12-9(16-13-8)6-2-4-7(11)5-3-6/h2-5H,1H3
InChIKeyKJXNBUBEOUTJBF-UHFFFAOYSA-N
MW283.08 g/mol
LogP2.29
Rot. Bonds2

About methyl 5-(4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate

methyl 5-(4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 175668866) has the molecular formula C10H7BrN2O3 and a molecular weight of 283.08 g/mol. Its IUPAC name is methyl 5-(4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID175668866
Molecular FormulaC10H7BrN2O3
Molecular Weight283.08 g/mol
Exact Mass281.96
IUPAC Namemethyl 5-(4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCOC(=O)c1noc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C10H7BrN2O3/c1-15-10(14)8-12-9(16-13-8)6-2-4-7(11)5-3-6/h2-5H,1H3
InChIKeyKJXNBUBEOUTJBF-UHFFFAOYSA-N
XLogP2.29
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.08
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953674
dimethyl 4-(4-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232500
ethyl 5-pyridin-4-yl-1,2,4-oxadiazole-3-carboxylate
CID 19959194
[(1R)-1-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]ethyl] acetate
CID 44605909
2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanamide
CID 156856559
N-methyl-5-[4-(methylamino)phenyl]-1,2,4-oxadiazole-3-carboxamide
CID 102790656
ethyl 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 115369999
ethyl 5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63382989
ethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379413
ethyl 5-(3-amino-4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 107813813
ethyl 5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 81307167
methyl 4-(3-butyl-1,2,4-oxadiazol-5-yl)benzoate
CID 59913410

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of methyl 5-(4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate (CID 175668866) is methyl 5-(4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for methyl 5-(4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate is COC(=O)c1noc(-c2ccc(Br)cc2)n1.
What is the InChIKey of methyl 5-(4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is KJXNBUBEOUTJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O3/c1-15-10(14)8-12-9(16-13-8)6-2-4-7(11)5-3-6/h2-5H,1H3.
What are the key properties of methyl 5-(4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate?
methyl 5-(4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 283.08 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 175668866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).