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

C9H7BrN2O2 — CID 115079030

IUPAC5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-one
SMILESO=c1nc(Cc2ccc(Br)cc2)o[nH]1
InChIInChI=1S/C9H7BrN2O2/c10-7-3-1-6(2-4-7)5-8-11-9(13)12-14-8/h1-4H,5H2,(H,12,13)
InChIKeyZOMCFCAHWVDSTQ-UHFFFAOYSA-N
MW255.07 g/mol
LogP1.72
Rot. Bonds2

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

5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-one (PubChem CID 115079030) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-one.

Molecular Properties

Compound Name5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-one
PubChem CID115079030
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Name5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-one
SMILESO=c1nc(Cc2ccc(Br)cc2)o[nH]1
InChIInChI=1S/C9H7BrN2O2/c10-7-3-1-6(2-4-7)5-8-11-9(13)12-14-8/h1-4H,5H2,(H,12,13)
InChIKeyZOMCFCAHWVDSTQ-UHFFFAOYSA-N
XLogP1.72
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(4-bromophenyl)methyl]-1,3-oxazol-4-yl]ethanol
CID 115084055
3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole
CID 56648292
3-[2-[(4-bromophenyl)methyl]-1,3-oxazol-4-yl]propan-1-amine
CID 115084153
3-(4-bromophenyl)-5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole
CID 926666
1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115079073
2-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 61335873
2-[(4-bromophenyl)methyl]-3H-quinazolin-4-one
CID 137240406
3-[(4-bromophenyl)methyl]-5-methyl-1,2,4-oxadiazole
CID 23404141
7-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
CID 53005960
2-[(4-bromophenyl)methyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one
CID 135978166
1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635319
5-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 60911711

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-one?
The IUPAC name of 5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-one (CID 115079030) is 5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-one.
What is the SMILES notation for 5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-one?
The canonical SMILES for 5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-one is O=c1nc(Cc2ccc(Br)cc2)o[nH]1.
What is the InChIKey of 5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-one?
The InChIKey is ZOMCFCAHWVDSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c10-7-3-1-6(2-4-7)5-8-11-9(13)12-14-8/h1-4H,5H2,(H,12,13).
What are the key properties of 5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-one?
5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-one has a molecular weight of 255.07 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-one is sourced from PubChem (CID 115079030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).