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

C11H10BrN3O3 — CID 107813813

IUPACethyl 5-(3-amino-4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2ccc(Br)c(N)c2)n1
InChIInChI=1S/C11H10BrN3O3/c1-2-17-11(16)9-14-10(18-15-9)6-3-4-7(12)8(13)5-6/h3-5H,2,13H2,1H3
InChIKeyPOPWDVQRJISWFC-UHFFFAOYSA-N
MW312.12 g/mol
LogP2.26
Rot. Bonds3

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

ethyl 5-(3-amino-4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 107813813) has the molecular formula C11H10BrN3O3 and a molecular weight of 312.12 g/mol. Its IUPAC name is ethyl 5-(3-amino-4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-amino-4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID107813813
Molecular FormulaC11H10BrN3O3
Molecular Weight312.12 g/mol
Exact Mass310.99
IUPAC Nameethyl 5-(3-amino-4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2ccc(Br)c(N)c2)n1
InChIInChI=1S/C11H10BrN3O3/c1-2-17-11(16)9-14-10(18-15-9)6-3-4-7(12)8(13)5-6/h3-5H,2,13H2,1H3
InChIKeyPOPWDVQRJISWFC-UHFFFAOYSA-N
XLogP2.26
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 81307167
ethyl 5-(3,5-diaminophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 114003779
ethyl 5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 81117011
ethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379413
ethyl 5-(3,5-dimethylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379679
ethyl 5-pyridin-4-yl-1,2,4-oxadiazole-3-carboxylate
CID 19959194
ethyl 5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole-3-carboxylate
CID 63379362
ethyl 5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63382989
ethyl 5-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 113396006
ethyl 5-pyridazin-4-yl-1,2,4-oxadiazole-3-carboxylate
CID 104672241
ethyl 5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 81324814
ethyl 5-(2-amino-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 115970566

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-amino-4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(3-amino-4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate (CID 107813813) is ethyl 5-(3-amino-4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-amino-4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3-amino-4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(-c2ccc(Br)c(N)c2)n1.
What is the InChIKey of ethyl 5-(3-amino-4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is POPWDVQRJISWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O3/c1-2-17-11(16)9-14-10(18-15-9)6-3-4-7(12)8(13)5-6/h3-5H,2,13H2,1H3.
What are the key properties of ethyl 5-(3-amino-4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(3-amino-4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 312.12 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-amino-4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 107813813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).