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

C16H13BrN2O2 — CID 19542609

IUPAC2-[3-[(2-bromophenoxy)methyl]phenyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(-c2cccc(COc3ccccc3Br)c2)o1
InChIInChI=1S/C16H13BrN2O2/c1-11-18-19-16(21-11)13-6-4-5-12(9-13)10-20-15-8-3-2-7-14(15)17/h2-9H,10H2,1H3
InChIKeyWYQLLDDGUKVTCC-UHFFFAOYSA-N
MW345.20 g/mol
LogP4.39
Rot. Bonds4

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

2-[3-[(2-bromophenoxy)methyl]phenyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 19542609) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-[(2-bromophenoxy)methyl]phenyl]-5-methyl-1,3,4-oxadiazole
PubChem CID19542609
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name2-[3-[(2-bromophenoxy)methyl]phenyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(-c2cccc(COc3ccccc3Br)c2)o1
InChIInChI=1S/C16H13BrN2O2/c1-11-18-19-16(21-11)13-6-4-5-12(9-13)10-20-15-8-3-2-7-14(15)17/h2-9H,10H2,1H3
InChIKeyWYQLLDDGUKVTCC-UHFFFAOYSA-N
XLogP4.39
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-5-[3-[(2-bromophenoxy)methyl]phenyl]-1,3,4-oxadiazole
CID 19542619
2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 19542623
2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 19542620
2-[(2-bromophenoxy)methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 110655809
2-methyl-5-(4-phenylmethoxy-1H-indol-2-yl)-1,3,4-oxadiazole
CID 135794304
2-[5-[(2-bromophenoxy)methyl]furan-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19542296
2-[(2-bromo-4-methylphenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 16583524
2-[3-[(4-bromophenoxy)methyl]phenyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 19542318
ethane;2-methyl-5-[3-(3-methylphenyl)phenyl]-1,3,4-oxadiazole
CID 166546394
2-(3,4-diethoxyphenyl)-5-methyl-1,3,4-oxadiazole
CID 71563513
[4-[(2-bromophenoxy)methyl]-2-pyridinyl]methanamine
CID 63887682
2-methyl-5-[[3-(3-phenylmethoxyphenyl)phenyl]methyl]-1,3,4-oxadiazole
CID 70791079

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-methyl-1,3,4-oxadiazole (CID 19542609) is 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(-c2cccc(COc3ccccc3Br)c2)o1.
What is the InChIKey of 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is WYQLLDDGUKVTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-11-18-19-16(21-11)13-6-4-5-12(9-13)10-20-15-8-3-2-7-14(15)17/h2-9H,10H2,1H3.
What are the key properties of 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-methyl-1,3,4-oxadiazole?
2-[3-[(2-bromophenoxy)methyl]phenyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 345.20 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 19542609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).