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

C11H11BrN2O3 — CID 2040223

IUPAC3-(3-bromo-4-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole
SMILESCOCc1nc(-c2ccc(OC)c(Br)c2)no1
InChIInChI=1S/C11H11BrN2O3/c1-15-6-10-13-11(14-17-10)7-3-4-9(16-2)8(12)5-7/h3-5H,6H2,1-2H3
InChIKeyQBMJUAFOXLGKCE-UHFFFAOYSA-N
MW299.12 g/mol
LogP2.65
Rot. Bonds4

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

3-(3-bromo-4-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole (PubChem CID 2040223) has the molecular formula C11H11BrN2O3 and a molecular weight of 299.12 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole
PubChem CID2040223
Molecular FormulaC11H11BrN2O3
Molecular Weight299.12 g/mol
Exact Mass298.00
IUPAC Name3-(3-bromo-4-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole
SMILESCOCc1nc(-c2ccc(OC)c(Br)c2)no1
InChIInChI=1S/C11H11BrN2O3/c1-15-6-10-13-11(14-17-10)7-3-4-9(16-2)8(12)5-7/h3-5H,6H2,1-2H3
InChIKeyQBMJUAFOXLGKCE-UHFFFAOYSA-N
XLogP2.65
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 106950694
1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 106950862
4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106950836
3-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 106950877
5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 1296165
3-(3-bromo-4-methoxyphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 106950858
3-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 106950876
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromobenzoate
CID 29170471
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate
CID 29356006
4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
CID 106950682
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
2-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 106951269

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole (CID 2040223) is 3-(3-bromo-4-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole is COCc1nc(-c2ccc(OC)c(Br)c2)no1.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole?
The InChIKey is QBMJUAFOXLGKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O3/c1-15-6-10-13-11(14-17-10)7-3-4-9(16-2)8(12)5-7/h3-5H,6H2,1-2H3.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole?
3-(3-bromo-4-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole has a molecular weight of 299.12 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 2040223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).