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

C12H8BrFN2O3 — CID 107923682

IUPAC2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1nc(-c2cc(F)ccc2Br)no1
InChIInChI=1S/C12H8BrFN2O3/c13-9-2-1-5(14)3-8(9)10-15-11(19-16-10)6-4-7(6)12(17)18/h1-3,6-7H,4H2,(H,17,18)
InChIKeyRPMXNOBDEFOSCY-UHFFFAOYSA-N
MW327.11 g/mol
LogP2.83
Rot. Bonds3

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

2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 107923682) has the molecular formula C12H8BrFN2O3 and a molecular weight of 327.11 g/mol. Its IUPAC name is 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID107923682
Molecular FormulaC12H8BrFN2O3
Molecular Weight327.11 g/mol
Exact Mass325.97
IUPAC Name2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1nc(-c2cc(F)ccc2Br)no1
InChIInChI=1S/C12H8BrFN2O3/c13-9-2-1-5(14)3-8(9)10-15-11(19-16-10)6-4-7(6)12(17)18/h1-3,6-7H,4H2,(H,17,18)
InChIKeyRPMXNOBDEFOSCY-UHFFFAOYSA-N
XLogP2.83
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.11
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (CID 107923682) is 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1c1nc(-c2cc(F)ccc2Br)no1.
What is the InChIKey of 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is RPMXNOBDEFOSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O3/c13-9-2-1-5(14)3-8(9)10-15-11(19-16-10)6-4-7(6)12(17)18/h1-3,6-7H,4H2,(H,17,18).
What are the key properties of 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 327.11 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 107923682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).