2-[(4-bromophenoxy)methyl]-5-(1-methoxyethyl)-1,3,4-oxadiazole

C12H13BrN2O3 — CID 136530291

IUPAC2-[(4-bromophenoxy)methyl]-5-(1-methoxyethyl)-1,3,4-oxadiazole
SMILESCOC(C)c1nnc(COc2ccc(Br)cc2)o1
InChIInChI=1S/C12H13BrN2O3/c1-8(16-2)12-15-14-11(18-12)7-17-10-5-3-9(13)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeySLCFVJGFTYJYES-UHFFFAOYSA-N
MW313.15 g/mol
LogP3.12
Rot. Bonds5

About 2-[(4-bromophenoxy)methyl]-5-(1-methoxyethyl)-1,3,4-oxadiazole

2-[(4-bromophenoxy)methyl]-5-(1-methoxyethyl)-1,3,4-oxadiazole (PubChem CID 136530291) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 2-[(4-bromophenoxy)methyl]-5-(1-methoxyethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-bromophenoxy)methyl]-5-(1-methoxyethyl)-1,3,4-oxadiazole
PubChem CID136530291
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name2-[(4-bromophenoxy)methyl]-5-(1-methoxyethyl)-1,3,4-oxadiazole
SMILESCOC(C)c1nnc(COc2ccc(Br)cc2)o1
InChIInChI=1S/C12H13BrN2O3/c1-8(16-2)12-15-14-11(18-12)7-17-10-5-3-9(13)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeySLCFVJGFTYJYES-UHFFFAOYSA-N
XLogP3.12
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 18859382
2-(1-chloroethyl)-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole
CID 82045111
2-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole
CID 60627683
1-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62854904
1-bromo-4-(2,3-dimethoxypropoxy)benzene
CID 67740400
1-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]ethanol
CID 43503683
2-[(4-methylphenoxy)methyl]-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole
CID 55602706
2-(4-methoxyphenyl)-5-[(1R)-1-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3,4-oxadiazole
CID 38843324
1-[5-[(3-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62229658
2-[(4-ethoxyphenoxy)methyl]-5-methyl-1,3,4-oxadiazole
CID 110655535
2-(1-methoxyethyl)-5-phenyl-1,3,4-oxadiazole
CID 118528215
2-[(2-bromo-4-chlorophenoxy)methyl]-5-propan-2-yl-1,3,4-oxadiazole
CID 71880151

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenoxy)methyl]-5-(1-methoxyethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-bromophenoxy)methyl]-5-(1-methoxyethyl)-1,3,4-oxadiazole (CID 136530291) is 2-[(4-bromophenoxy)methyl]-5-(1-methoxyethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-bromophenoxy)methyl]-5-(1-methoxyethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-bromophenoxy)methyl]-5-(1-methoxyethyl)-1,3,4-oxadiazole is COC(C)c1nnc(COc2ccc(Br)cc2)o1.
What is the InChIKey of 2-[(4-bromophenoxy)methyl]-5-(1-methoxyethyl)-1,3,4-oxadiazole?
The InChIKey is SLCFVJGFTYJYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-8(16-2)12-15-14-11(18-12)7-17-10-5-3-9(13)4-6-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-[(4-bromophenoxy)methyl]-5-(1-methoxyethyl)-1,3,4-oxadiazole?
2-[(4-bromophenoxy)methyl]-5-(1-methoxyethyl)-1,3,4-oxadiazole has a molecular weight of 313.15 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenoxy)methyl]-5-(1-methoxyethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 136530291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).