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

C14H13BrN2O4 — CID 102689848

IUPAC5-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(c2nc(Cc3cccc(Br)c3)no2)O1
InChIInChI=1S/C14H13BrN2O4/c15-9-3-1-2-8(6-9)7-12-16-13(21-17-12)10-4-5-11(20-10)14(18)19/h1-3,6,10-11H,4-5,7H2,(H,18,19)
InChIKeyCTQUUMILGRZHRM-UHFFFAOYSA-N
MW353.17 g/mol
LogP2.73
Rot. Bonds4

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

5-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid (PubChem CID 102689848) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is 5-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
PubChem CID102689848
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name5-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(c2nc(Cc3cccc(Br)c3)no2)O1
InChIInChI=1S/C14H13BrN2O4/c15-9-3-1-2-8(6-9)7-12-16-13(21-17-12)10-4-5-11(20-10)14(18)19/h1-3,6,10-11H,4-5,7H2,(H,18,19)
InChIKeyCTQUUMILGRZHRM-UHFFFAOYSA-N
XLogP2.73
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-benzyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid
CID 102689825
5-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689831
2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
CID 63345954
4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 63348650
3-[(3-bromophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93244202
5-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689863
5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid
CID 102689830
4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
CID 83201394
1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909094
5-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689911
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 106743309
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106523981

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid (CID 102689848) is 5-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid is O=C(O)C1CCC(c2nc(Cc3cccc(Br)c3)no2)O1.
What is the InChIKey of 5-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
The InChIKey is CTQUUMILGRZHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c15-9-3-1-2-8(6-9)7-12-16-13(21-17-12)10-4-5-11(20-10)14(18)19/h1-3,6,10-11H,4-5,7H2,(H,18,19).
What are the key properties of 5-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
5-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid has a molecular weight of 353.17 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102689848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).