5-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid

C13H10BrFN2O4 — CID 102689911

IUPAC5-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(c2nc(-c3cc(F)cc(Br)c3)no2)O1
InChIInChI=1S/C13H10BrFN2O4/c14-7-3-6(4-8(15)5-7)11-16-12(21-17-11)9-1-2-10(20-9)13(18)19/h3-5,9-10H,1-2H2,(H,18,19)
InChIKeyLPMOYAPLAVOOEF-UHFFFAOYSA-N
MW357.14 g/mol
LogP2.94
Rot. Bonds3

About 5-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid

5-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid (PubChem CID 102689911) has the molecular formula C13H10BrFN2O4 and a molecular weight of 357.14 g/mol. Its IUPAC name is 5-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
PubChem CID102689911
Molecular FormulaC13H10BrFN2O4
Molecular Weight357.14 g/mol
Exact Mass355.98
IUPAC Name5-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(c2nc(-c3cc(F)cc(Br)c3)no2)O1
InChIInChI=1S/C13H10BrFN2O4/c14-7-3-6(4-8(15)5-7)11-16-12(21-17-11)9-1-2-10(20-9)13(18)19/h3-5,9-10H,1-2H2,(H,18,19)
InChIKeyLPMOYAPLAVOOEF-UHFFFAOYSA-N
XLogP2.94
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.14
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689851
5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid
CID 102689830
5-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689863
5-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 136843995
3-(3-bromo-5-fluorophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915031
3-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 66423611
5-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689848
(1S)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66424909
2-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylcyclopentan-1-amine
CID 66425697
5-[(3-bromo-5-fluorophenoxy)methyl]oxolane-2-carboxylic acid
CID 81322292
3-(3-bromo-5-fluorophenyl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 79608304
3-(3-bromo-5-fluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 117460495

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid (CID 102689911) is 5-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid is O=C(O)C1CCC(c2nc(-c3cc(F)cc(Br)c3)no2)O1.
What is the InChIKey of 5-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
The InChIKey is LPMOYAPLAVOOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O4/c14-7-3-6(4-8(15)5-7)11-16-12(21-17-11)9-1-2-10(20-9)13(18)19/h3-5,9-10H,1-2H2,(H,18,19).
What are the key properties of 5-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
5-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid has a molecular weight of 357.14 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102689911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).