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

C14H13BrN2O3 — CID 107915760

IUPAC3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
SMILESCc1ccc(-c2noc(C3COCCC3=O)n2)cc1Br
InChIInChI=1S/C14H13BrN2O3/c1-8-2-3-9(6-11(8)15)13-16-14(20-17-13)10-7-19-5-4-12(10)18/h2-3,6,10H,4-5,7H2,1H3
InChIKeyRGUBHUOHFHBOMI-UHFFFAOYSA-N
MW337.17 g/mol
LogP2.88
Rot. Bonds2

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

3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one (PubChem CID 107915760) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one.

Molecular Properties

Compound Name3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
PubChem CID107915760
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
SMILESCc1ccc(-c2noc(C3COCCC3=O)n2)cc1Br
InChIInChI=1S/C14H13BrN2O3/c1-8-2-3-9(6-11(8)15)13-16-14(20-17-13)10-7-19-5-4-12(10)18/h2-3,6,10H,4-5,7H2,1H3
InChIKeyRGUBHUOHFHBOMI-UHFFFAOYSA-N
XLogP2.88
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473824
3-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 107504613
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473823
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-bromo-4-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 107916391
3-(3-bromo-4-methylphenyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 107916321
cis-(1S,3R)-3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323699
2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 114331171
3-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 136696552
2-methyl-5-[5-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-3-yl]aniline
CID 178051547
(3R,5R)-5-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 107916258

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
The IUPAC name of 3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one (CID 107915760) is 3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one.
What is the SMILES notation for 3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
The canonical SMILES for 3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one is Cc1ccc(-c2noc(C3COCCC3=O)n2)cc1Br.
What is the InChIKey of 3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
The InChIKey is RGUBHUOHFHBOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-8-2-3-9(6-11(8)15)13-16-14(20-17-13)10-7-19-5-4-12(10)18/h2-3,6,10H,4-5,7H2,1H3.
What are the key properties of 3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one has a molecular weight of 337.17 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one is sourced from PubChem (CID 107915760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).