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

C13H11BrN2O4 — CID 102689863

IUPAC5-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(c2nc(-c3ccccc3Br)no2)O1
InChIInChI=1S/C13H11BrN2O4/c14-8-4-2-1-3-7(8)11-15-12(20-16-11)9-5-6-10(19-9)13(17)18/h1-4,9-10H,5-6H2,(H,17,18)
InChIKeyWABMJGVIYBXRRS-UHFFFAOYSA-N
MW339.15 g/mol
LogP2.80
Rot. Bonds3

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

5-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid (PubChem CID 102689863) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is 5-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
PubChem CID102689863
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Name5-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(c2nc(-c3ccccc3Br)no2)O1
InChIInChI=1S/C13H11BrN2O4/c14-8-4-2-1-3-7(8)11-15-12(20-16-11)9-5-6-10(19-9)13(17)18/h1-4,9-10H,5-6H2,(H,17,18)
InChIKeyWABMJGVIYBXRRS-UHFFFAOYSA-N
XLogP2.80
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid
CID 102689830
5-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 136843995
5-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689911
5-(3-benzyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid
CID 102689825
5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689851
5-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689848
5-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689831
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcycloheptan-1-amine
CID 63350862
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106524281
3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoro-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
CID 167998942
1-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 23008092
4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methyloxolan-3-amine
CID 66238041

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid (CID 102689863) is 5-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid is O=C(O)C1CCC(c2nc(-c3ccccc3Br)no2)O1.
What is the InChIKey of 5-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
The InChIKey is WABMJGVIYBXRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c14-8-4-2-1-3-7(8)11-15-12(20-16-11)9-5-6-10(19-9)13(17)18/h1-4,9-10H,5-6H2,(H,17,18).
What are the key properties of 5-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
5-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid has a molecular weight of 339.15 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102689863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).