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

C12H11BrN2O4 — CID 112619253

IUPACethyl 5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccc(Br)cc2OC)o1
InChIInChI=1S/C12H11BrN2O4/c1-3-18-12(16)11-15-14-10(19-11)8-5-4-7(13)6-9(8)17-2/h4-6H,3H2,1-2H3
InChIKeyNIUOKYFXCFNCTA-UHFFFAOYSA-N
MW327.13 g/mol
LogP2.68
Rot. Bonds4

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

ethyl 5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 112619253) has the molecular formula C12H11BrN2O4 and a molecular weight of 327.13 g/mol. Its IUPAC name is ethyl 5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID112619253
Molecular FormulaC12H11BrN2O4
Molecular Weight327.13 g/mol
Exact Mass325.99
IUPAC Nameethyl 5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccc(Br)cc2OC)o1
InChIInChI=1S/C12H11BrN2O4/c1-3-18-12(16)11-15-14-10(19-11)8-5-4-7(13)6-9(8)17-2/h4-6H,3H2,1-2H3
InChIKeyNIUOKYFXCFNCTA-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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate (CID 112619253) is ethyl 5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(-c2ccc(Br)cc2OC)o1.
What is the InChIKey of ethyl 5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is NIUOKYFXCFNCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4/c1-3-18-12(16)11-15-14-10(19-11)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)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2-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)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 112619253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).