3-[2-(2-bromophenyl)-2-hydroxyethyl]-5-propyl-1,3,4-oxadiazol-2-one

C13H15BrN2O3 — CID 109412529

IUPAC3-[2-(2-bromophenyl)-2-hydroxyethyl]-5-propyl-1,3,4-oxadiazol-2-one
SMILESCCCc1nn(CC(O)c2ccccc2Br)c(=O)o1
InChIInChI=1S/C13H15BrN2O3/c1-2-5-12-15-16(13(18)19-12)8-11(17)9-6-3-4-7-10(9)14/h3-4,6-7,11,17H,2,5,8H2,1H3
InChIKeyROXXKMSEEIHVKV-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.28
Rot. Bonds5

About 3-[2-(2-bromophenyl)-2-hydroxyethyl]-5-propyl-1,3,4-oxadiazol-2-one

3-[2-(2-bromophenyl)-2-hydroxyethyl]-5-propyl-1,3,4-oxadiazol-2-one (PubChem CID 109412529) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 3-[2-(2-bromophenyl)-2-hydroxyethyl]-5-propyl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[2-(2-bromophenyl)-2-hydroxyethyl]-5-propyl-1,3,4-oxadiazol-2-one
PubChem CID109412529
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name3-[2-(2-bromophenyl)-2-hydroxyethyl]-5-propyl-1,3,4-oxadiazol-2-one
SMILESCCCc1nn(CC(O)c2ccccc2Br)c(=O)o1
InChIInChI=1S/C13H15BrN2O3/c1-2-5-12-15-16(13(18)19-12)8-11(17)9-6-3-4-7-10(9)14/h3-4,6-7,11,17H,2,5,8H2,1H3
InChIKeyROXXKMSEEIHVKV-UHFFFAOYSA-N
XLogP2.28
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromophenyl)-2-hydroxyethyl]-5-propyl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[2-(2-bromophenyl)-2-hydroxyethyl]-5-propyl-1,3,4-oxadiazol-2-one (CID 109412529) is 3-[2-(2-bromophenyl)-2-hydroxyethyl]-5-propyl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[2-(2-bromophenyl)-2-hydroxyethyl]-5-propyl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[2-(2-bromophenyl)-2-hydroxyethyl]-5-propyl-1,3,4-oxadiazol-2-one is CCCc1nn(CC(O)c2ccccc2Br)c(=O)o1.
What is the InChIKey of 3-[2-(2-bromophenyl)-2-hydroxyethyl]-5-propyl-1,3,4-oxadiazol-2-one?
The InChIKey is ROXXKMSEEIHVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-2-5-12-15-16(13(18)19-12)8-11(17)9-6-3-4-7-10(9)14/h3-4,6-7,11,17H,2,5,8H2,1H3.
What are the key properties of 3-[2-(2-bromophenyl)-2-hydroxyethyl]-5-propyl-1,3,4-oxadiazol-2-one?
3-[2-(2-bromophenyl)-2-hydroxyethyl]-5-propyl-1,3,4-oxadiazol-2-one has a molecular weight of 327.18 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromophenyl)-2-hydroxyethyl]-5-propyl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 109412529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).