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

C12H11BrN2O2 — CID 115079073

IUPAC1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
SMILESCC(=O)Cc1noc(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C12H11BrN2O2/c1-8(16)6-11-14-12(17-15-11)7-9-2-4-10(13)5-3-9/h2-5H,6-7H2,1H3
InChIKeyFXJDNURYRFHFEV-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.55
Rot. Bonds4

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

1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one (PubChem CID 115079073) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
PubChem CID115079073
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
SMILESCC(=O)Cc1noc(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C12H11BrN2O2/c1-8(16)6-11-14-12(17-15-11)7-9-2-4-10(13)5-3-9/h2-5H,6-7H2,1H3
InChIKeyFXJDNURYRFHFEV-UHFFFAOYSA-N
XLogP2.55
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole
CID 56648292
1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63346845
2-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 61335873
1-[5-[(3-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115078829
2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115079127
1-(5-ethyl-1,2,4-oxadiazol-3-yl)propan-2-one
CID 12955452
3-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115079130
3-[(4-bromophenyl)methyl]-5-methyl-1,2,4-oxadiazole
CID 23404141
3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81072267
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 62048503
3-(4-bromophenyl)-5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole
CID 926666
1-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-one
CID 12955451

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one?
The IUPAC name of 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one (CID 115079073) is 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one is CC(=O)Cc1noc(Cc2ccc(Br)cc2)n1.
What is the InChIKey of 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one?
The InChIKey is FXJDNURYRFHFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-8(16)6-11-14-12(17-15-11)7-9-2-4-10(13)5-3-9/h2-5H,6-7H2,1H3.
What are the key properties of 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one?
1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one has a molecular weight of 295.14 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one is sourced from PubChem (CID 115079073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).