2-(2-amino-5-methyl-1,3,4-oxadiazol-3-ium-3-yl)-1-(4-bromophenyl)ethanone bromide

C11H11Br2N3O2 — CID 13120609

IUPAC2-(2-amino-5-methyl-1,3,4-oxadiazol-3-ium-3-yl)-1-(4-bromophenyl)ethanone bromide
SMILESCc1n[n+](CC(=O)c2ccc(Br)cc2)c(N)o1.[Br-]
InChIInChI=1S/C11H10BrN3O2.BrH/c1-7-14-15(11(13)17-7)6-10(16)8-2-4-9(12)5-3-8;/h2-5,13H,6H2,1H3;1H
InChIKeyXCBWMSIUZRPYIJ-UHFFFAOYSA-N
MW377.04 g/mol
LogP-1.50
Rot. Bonds3

About 2-(2-amino-5-methyl-1,3,4-oxadiazol-3-ium-3-yl)-1-(4-bromophenyl)ethanone bromide

2-(2-amino-5-methyl-1,3,4-oxadiazol-3-ium-3-yl)-1-(4-bromophenyl)ethanone bromide (PubChem CID 13120609) has the molecular formula C11H11Br2N3O2 and a molecular weight of 377.04 g/mol. Its IUPAC name is 2-(2-amino-5-methyl-1,3,4-oxadiazol-3-ium-3-yl)-1-(4-bromophenyl)ethanone bromide.

Molecular Properties

Compound Name2-(2-amino-5-methyl-1,3,4-oxadiazol-3-ium-3-yl)-1-(4-bromophenyl)ethanone bromide
PubChem CID13120609
Molecular FormulaC11H11Br2N3O2
Molecular Weight377.04 g/mol
Exact Mass374.92
IUPAC Name2-(2-amino-5-methyl-1,3,4-oxadiazol-3-ium-3-yl)-1-(4-bromophenyl)ethanone bromide
SMILESCc1n[n+](CC(=O)c2ccc(Br)cc2)c(N)o1.[Br-]
InChIInChI=1S/C11H10BrN3O2.BrH/c1-7-14-15(11(13)17-7)6-10(16)8-2-4-9(12)5-3-8;/h2-5,13H,6H2,1H3;1H
InChIKeyXCBWMSIUZRPYIJ-UHFFFAOYSA-N
XLogP-1.50
TPSA73.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.04
LogP ≤ 5-1.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide
CID 14913611
1-(4-bromophenyl)-2-(1,3,5-trimethyl-1,2,4-triazol-4-ium-4-yl)ethanone
CID 23269774
1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone
CID 2267287
1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959290
1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 45046136
2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone
CID 4209454
1-(4-bromophenyl)-2-(5-methyl-2-pyridinyl)ethanone
CID 66447293
1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-4-carbohydrazide
CID 100818903
2-(2-amino-3-bromo-5-chloropyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
CID 141478925
1-(4-bromophenyl)-2-phosphanylethanone;hydrobromide
CID 173013220
2-(2-amino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide
CID 10926182
1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride
CID 88818973

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-methyl-1,3,4-oxadiazol-3-ium-3-yl)-1-(4-bromophenyl)ethanone bromide?
The IUPAC name of 2-(2-amino-5-methyl-1,3,4-oxadiazol-3-ium-3-yl)-1-(4-bromophenyl)ethanone bromide (CID 13120609) is 2-(2-amino-5-methyl-1,3,4-oxadiazol-3-ium-3-yl)-1-(4-bromophenyl)ethanone bromide.
What is the SMILES notation for 2-(2-amino-5-methyl-1,3,4-oxadiazol-3-ium-3-yl)-1-(4-bromophenyl)ethanone bromide?
The canonical SMILES for 2-(2-amino-5-methyl-1,3,4-oxadiazol-3-ium-3-yl)-1-(4-bromophenyl)ethanone bromide is Cc1n[n+](CC(=O)c2ccc(Br)cc2)c(N)o1.[Br-].
What is the InChIKey of 2-(2-amino-5-methyl-1,3,4-oxadiazol-3-ium-3-yl)-1-(4-bromophenyl)ethanone bromide?
The InChIKey is XCBWMSIUZRPYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2.BrH/c1-7-14-15(11(13)17-7)6-10(16)8-2-4-9(12)5-3-8;/h2-5,13H,6H2,1H3;1H.
What are the key properties of 2-(2-amino-5-methyl-1,3,4-oxadiazol-3-ium-3-yl)-1-(4-bromophenyl)ethanone bromide?
2-(2-amino-5-methyl-1,3,4-oxadiazol-3-ium-3-yl)-1-(4-bromophenyl)ethanone bromide has a molecular weight of 377.04 g/mol, XLogP of -1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-methyl-1,3,4-oxadiazol-3-ium-3-yl)-1-(4-bromophenyl)ethanone bromide is sourced from PubChem (CID 13120609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).