3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid

C12H11BrN2O3 — CID 103083488

IUPAC3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESCc1cc(Br)ccc1-c1noc(CCC(=O)O)n1
InChIInChI=1S/C12H11BrN2O3/c1-7-6-8(13)2-3-9(7)12-14-10(18-15-12)4-5-11(16)17/h2-3,6H,4-5H2,1H3,(H,16,17)
InChIKeyUYEONTJXZYRATH-UHFFFAOYSA-N
MW311.14 g/mol
LogP2.82
Rot. Bonds4

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

3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 103083488) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID103083488
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Name3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESCc1cc(Br)ccc1-c1noc(CCC(=O)O)n1
InChIInChI=1S/C12H11BrN2O3/c1-7-6-8(13)2-3-9(7)12-14-10(18-15-12)4-5-11(16)17/h2-3,6H,4-5H2,1H3,(H,16,17)
InChIKeyUYEONTJXZYRATH-UHFFFAOYSA-N
XLogP2.82
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylethanone
CID 103084048
3-[3-(6-methyl-2-oxo-1H-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 136748589
5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanoic acid
CID 107915268
1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 103084073
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 16779155
3-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 103084122
3-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 16779409
3-(4-bromo-2-methylphenyl)propanoic acid
CID 69202839
N-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 103083454
3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 102054948
2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 103083322
3-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 17376509

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid (CID 103083488) is 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid is Cc1cc(Br)ccc1-c1noc(CCC(=O)O)n1.
What is the InChIKey of 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is UYEONTJXZYRATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-7-6-8(13)2-3-9(7)12-14-10(18-15-12)4-5-11(16)17/h2-3,6H,4-5H2,1H3,(H,16,17).
What are the key properties of 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 311.14 g/mol, XLogP of 2.82, 4 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]propanoic acid is sourced from PubChem (CID 103083488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).