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

C13H15N3O5 — CID 115970566

IUPACethyl 5-(2-amino-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2cc(OC)c(OC)cc2N)n1
InChIInChI=1S/C13H15N3O5/c1-4-20-13(17)11-15-12(21-16-11)7-5-9(18-2)10(19-3)6-8(7)14/h5-6H,4,14H2,1-3H3
InChIKeyOZOVUNPUMSYGAK-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.51
Rot. Bonds5

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

ethyl 5-(2-amino-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 115970566) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is ethyl 5-(2-amino-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-amino-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID115970566
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Nameethyl 5-(2-amino-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2cc(OC)c(OC)cc2N)n1
InChIInChI=1S/C13H15N3O5/c1-4-20-13(17)11-15-12(21-16-11)7-5-9(18-2)10(19-3)6-8(7)14/h5-6H,4,14H2,1-3H3
InChIKeyOZOVUNPUMSYGAK-UHFFFAOYSA-N
XLogP1.51
TPSA109.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379413
ethyl 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 115369999
ethyl 5-(2,5-dimethylfuran-3-yl)-1,2,4-oxadiazole-3-carboxylate
CID 63379548
ethyl 5-(3,5-diaminophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 114003779
ethyl 5-[5-(methoxymethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazole-3-carboxylate
CID 66157601
ethyl 5-(3,5-dimethylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379679
ethyl 5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 81117011
ethyl 5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63382989
ethyl 5-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379181
ethyl 5-(3-amino-4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 107813813
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,5-dimethoxyaniline
CID 29279587
ethyl 5-(2,3-dichlorophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379232

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-amino-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-amino-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate (CID 115970566) is ethyl 5-(2-amino-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-amino-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-amino-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(-c2cc(OC)c(OC)cc2N)n1.
What is the InChIKey of ethyl 5-(2-amino-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is OZOVUNPUMSYGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-4-20-13(17)11-15-12(21-16-11)7-5-9(18-2)10(19-3)6-8(7)14/h5-6H,4,14H2,1-3H3.
What are the key properties of ethyl 5-(2-amino-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(2-amino-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 293.28 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-amino-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 115970566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).