3-(3-bromo-2-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole

C14H17BrN2O2 — CID 156787044

IUPAC3-(3-bromo-2-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole
SMILESCc1c(Br)cccc1-c1noc(COC(C)(C)C)n1
InChIInChI=1S/C14H17BrN2O2/c1-9-10(6-5-7-11(9)15)13-16-12(19-17-13)8-18-14(2,3)4/h5-7H,8H2,1-4H3
InChIKeyLKDPHTZTDSQENS-UHFFFAOYSA-N
MW325.21 g/mol
LogP4.12
Rot. Bonds3

About 3-(3-bromo-2-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole

3-(3-bromo-2-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole (PubChem CID 156787044) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 3-(3-bromo-2-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromo-2-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole
PubChem CID156787044
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name3-(3-bromo-2-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole
SMILESCc1c(Br)cccc1-c1noc(COC(C)(C)C)n1
InChIInChI=1S/C14H17BrN2O2/c1-9-10(6-5-7-11(9)15)13-16-12(19-17-13)8-18-14(2,3)4/h5-7H,8H2,1-4H3
InChIKeyLKDPHTZTDSQENS-UHFFFAOYSA-N
XLogP4.12
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole
CID 123909858
1-[[3-(3-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 156787032
5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 17325291
5-[(4-bromophenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 7894242
3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile
CID 106524282
[3-(2-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117456713
2-bromo-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 25349628
N-[[3-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 63060114
5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 112603813
3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 67290027
4-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 63844567
2-methyl-N-[(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine
CID 63771665

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromo-2-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole (CID 156787044) is 3-(3-bromo-2-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromo-2-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromo-2-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole is Cc1c(Br)cccc1-c1noc(COC(C)(C)C)n1.
What is the InChIKey of 3-(3-bromo-2-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole?
The InChIKey is LKDPHTZTDSQENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-9-10(6-5-7-11(9)15)13-16-12(19-17-13)8-18-14(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of 3-(3-bromo-2-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole?
3-(3-bromo-2-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole has a molecular weight of 325.21 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 156787044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).