3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one

C13H11BrN2O3 — CID 106473824

IUPAC3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
SMILESO=C1CCOCC1c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C13H11BrN2O3/c14-9-3-1-8(2-4-9)12-15-13(19-16-12)10-7-18-6-5-11(10)17/h1-4,10H,5-7H2
InChIKeyZPDPUWUZWQLWDD-UHFFFAOYSA-N
MW323.15 g/mol
LogP2.57
Rot. Bonds2

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

3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one (PubChem CID 106473824) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
PubChem CID106473824
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
SMILESO=C1CCOCC1c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C13H11BrN2O3/c14-9-3-1-8(2-4-9)12-15-13(19-16-12)10-7-18-6-5-11(10)17/h1-4,10H,5-7H2
InChIKeyZPDPUWUZWQLWDD-UHFFFAOYSA-N
XLogP2.57
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473823
3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 107915760
3-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 107504613
3-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473984
3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473822
3-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 136696552
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66239287
3-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473918
3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)oxan-4-one
CID 106473905
3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473911
2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 106849924
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
CID 103979784

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
The IUPAC name of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one (CID 106473824) is 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one.
What is the SMILES notation for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
The canonical SMILES for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one is O=C1CCOCC1c1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
The InChIKey is ZPDPUWUZWQLWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c14-9-3-1-8(2-4-9)12-15-13(19-16-12)10-7-18-6-5-11(10)17/h1-4,10H,5-7H2.
What are the key properties of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one has a molecular weight of 323.15 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one is sourced from PubChem (CID 106473824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).