3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid

C12H11BrN2O3 — CID 82135343

IUPAC3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid
SMILESCC(Cc1nnc(-c2ccc(Br)cc2)o1)C(=O)O
InChIInChI=1S/C12H11BrN2O3/c1-7(12(16)17)6-10-14-15-11(18-10)8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyOYOZNKAFMIZBCD-UHFFFAOYSA-N
MW311.13 g/mol
LogP2.76
Rot. Bonds4

About 3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid

3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid (PubChem CID 82135343) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.13 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid
PubChem CID82135343
Molecular FormulaC12H11BrN2O3
Molecular Weight311.13 g/mol
Exact Mass310.00
IUPAC Name3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid
SMILESCC(Cc1nnc(-c2ccc(Br)cc2)o1)C(=O)O
InChIInChI=1S/C12H11BrN2O3/c1-7(12(16)17)6-10-14-15-11(18-10)8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyOYOZNKAFMIZBCD-UHFFFAOYSA-N
XLogP2.76
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid
CID 82132778
2-methyl-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propanoic acid
CID 82125911
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methanethiol
CID 82160182
2-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
CID 82125128
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-amine
CID 84671547
2-amino-2-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]acetic acid
CID 82363345
3-methyl-4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 62965180
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoic acid
CID 43466953
3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoic acid
CID 43468492
N'-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N'-methylethane-1,2-diamine
CID 62687008
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate
CID 16522650

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid (CID 82135343) is 3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid is CC(Cc1nnc(-c2ccc(Br)cc2)o1)C(=O)O.
What is the InChIKey of 3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid?
The InChIKey is OYOZNKAFMIZBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-7(12(16)17)6-10-14-15-11(18-10)8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3,(H,16,17).
What are the key properties of 3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid?
3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid has a molecular weight of 311.13 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 82135343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).