3-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol

C16H13BrN2O2 — CID 103084122

IUPAC3-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
SMILESCc1cc(Br)ccc1-c1noc(Cc2cccc(O)c2)n1
InChIInChI=1S/C16H13BrN2O2/c1-10-7-12(17)5-6-14(10)16-18-15(21-19-16)9-11-3-2-4-13(20)8-11/h2-8,20H,9H2,1H3
InChIKeyHZXBAQHGAHNUGN-UHFFFAOYSA-N
MW345.20 g/mol
LogP4.10
Rot. Bonds3

About 3-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol

3-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol (PubChem CID 103084122) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 3-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
PubChem CID103084122
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name3-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
SMILESCc1cc(Br)ccc1-c1noc(Cc2cccc(O)c2)n1
InChIInChI=1S/C16H13BrN2O2/c1-10-7-12(17)5-6-14(10)16-18-15(21-19-16)9-11-3-2-4-13(20)8-11/h2-8,20H,9H2,1H3
InChIKeyHZXBAQHGAHNUGN-UHFFFAOYSA-N
XLogP4.10
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 81273431
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 103083488
3-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 63845617
3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenol
CID 63845058
1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 103084073
1-[5-[(3-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115078829
N-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 103083454
2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylethanone
CID 103084048
3-[[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 115078870
3-[5-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]phenol
CID 62505666
3-[[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 79718111
2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 103083322

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol?
The IUPAC name of 3-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol (CID 103084122) is 3-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol.
What is the SMILES notation for 3-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol?
The canonical SMILES for 3-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol is Cc1cc(Br)ccc1-c1noc(Cc2cccc(O)c2)n1.
What is the InChIKey of 3-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol?
The InChIKey is HZXBAQHGAHNUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-10-7-12(17)5-6-14(10)16-18-15(21-19-16)9-11-3-2-4-13(20)8-11/h2-8,20H,9H2,1H3.
What are the key properties of 3-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol?
3-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol has a molecular weight of 345.20 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol is sourced from PubChem (CID 103084122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).