3-(3-bromophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-one

C13H13BrN2O3 — CID 97211530

IUPAC3-(3-bromophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2cccc(Br)c2)n1C[C@@H]1CCOC1
InChIInChI=1S/C13H13BrN2O3/c14-11-3-1-2-10(6-11)12-15-19-13(17)16(12)7-9-4-5-18-8-9/h1-3,6,9H,4-5,7-8H2/t9-/m0/s1
InChIKeyWXALGSOXLOUUHE-VIFPVBQESA-N
MW325.16 g/mol
LogP2.30
Rot. Bonds3

About 3-(3-bromophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-one

3-(3-bromophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-one (PubChem CID 97211530) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 3-(3-bromophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-one
PubChem CID97211530
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name3-(3-bromophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2cccc(Br)c2)n1C[C@@H]1CCOC1
InChIInChI=1S/C13H13BrN2O3/c14-11-3-1-2-10(6-11)12-15-19-13(17)16(12)7-9-4-5-18-8-9/h1-3,6,9H,4-5,7-8H2/t9-/m0/s1
InChIKeyWXALGSOXLOUUHE-VIFPVBQESA-N
XLogP2.30
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-(3-bromophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-one (CID 97211530) is 3-(3-bromophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-(3-bromophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-(3-bromophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-one is O=c1onc(-c2cccc(Br)c2)n1C[C@@H]1CCOC1.
What is the InChIKey of 3-(3-bromophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is WXALGSOXLOUUHE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13BrN2O3/c14-11-3-1-2-10(6-11)12-15-19-13(17)16(12)7-9-4-5-18-8-9/h1-3,6,9H,4-5,7-8H2/t9-/m0/s1.
What are the key properties of 3-(3-bromophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-one?
3-(3-bromophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 325.16 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 97211530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).