3-(4-bromophenyl)-5-[(2S)-butan-2-yl]-1,2,4-oxadiazole

C12H13BrN2O — CID 90311133

IUPAC3-(4-bromophenyl)-5-[(2S)-butan-2-yl]-1,2,4-oxadiazole
SMILESCC[C@H](C)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C12H13BrN2O/c1-3-8(2)12-14-11(15-16-12)9-4-6-10(13)7-5-9/h4-8H,3H2,1-2H3/t8-/m0/s1
InChIKeyTVPWCOHJZIHSTI-QMMMGPOBSA-N
MW281.15 g/mol
LogP4.01
Rot. Bonds3

About 3-(4-bromophenyl)-5-[(2S)-butan-2-yl]-1,2,4-oxadiazole

3-(4-bromophenyl)-5-[(2S)-butan-2-yl]-1,2,4-oxadiazole (PubChem CID 90311133) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-[(2S)-butan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-[(2S)-butan-2-yl]-1,2,4-oxadiazole
PubChem CID90311133
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name3-(4-bromophenyl)-5-[(2S)-butan-2-yl]-1,2,4-oxadiazole
SMILESCC[C@H](C)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C12H13BrN2O/c1-3-8(2)12-14-11(15-16-12)9-4-6-10(13)7-5-9/h4-8H,3H2,1-2H3/t8-/m0/s1
InChIKeyTVPWCOHJZIHSTI-QMMMGPOBSA-N
XLogP4.01
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-[(2S)-butan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-bromophenyl)-5-[(2S)-butan-2-yl]-1,2,4-oxadiazole (CID 90311133) is 3-(4-bromophenyl)-5-[(2S)-butan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-[(2S)-butan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-bromophenyl)-5-[(2S)-butan-2-yl]-1,2,4-oxadiazole is CC[C@H](C)c1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of 3-(4-bromophenyl)-5-[(2S)-butan-2-yl]-1,2,4-oxadiazole?
The InChIKey is TVPWCOHJZIHSTI-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-3-8(2)12-14-11(15-16-12)9-4-6-10(13)7-5-9/h4-8H,3H2,1-2H3/t8-/m0/s1.
What are the key properties of 3-(4-bromophenyl)-5-[(2S)-butan-2-yl]-1,2,4-oxadiazole?
3-(4-bromophenyl)-5-[(2S)-butan-2-yl]-1,2,4-oxadiazole has a molecular weight of 281.15 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-[(2S)-butan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 90311133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).