4-(2-bromoacetyl)-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one

C11H10BrN2O3+ — CID 12656306

IUPAC4-(2-bromoacetyl)-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCc1ccc(-[n+]2[nH]oc(=O)c2C(=O)CBr)cc1
InChIInChI=1S/C11H9BrN2O3/c1-7-2-4-8(5-3-7)14-10(9(15)6-12)11(16)17-13-14/h2-5H,6H2,1H3/p+1
InChIKeyXONVIBAVESTING-UHFFFAOYSA-O
MW298.12 g/mol
LogP1.13
Rot. Bonds3

About 4-(2-bromoacetyl)-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one

4-(2-bromoacetyl)-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one (PubChem CID 12656306) has the molecular formula C11H10BrN2O3+ and a molecular weight of 298.12 g/mol. Its IUPAC name is 4-(2-bromoacetyl)-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-(2-bromoacetyl)-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one
PubChem CID12656306
Molecular FormulaC11H10BrN2O3+
Molecular Weight298.12 g/mol
Exact Mass296.99
IUPAC Name4-(2-bromoacetyl)-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCc1ccc(-[n+]2[nH]oc(=O)c2C(=O)CBr)cc1
InChIInChI=1S/C11H9BrN2O3/c1-7-2-4-8(5-3-7)14-10(9(15)6-12)11(16)17-13-14/h2-5H,6H2,1H3/p+1
InChIKeyXONVIBAVESTING-UHFFFAOYSA-O
XLogP1.13
TPSA66.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.12
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoacetyl)-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-(2-bromoacetyl)-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one (CID 12656306) is 4-(2-bromoacetyl)-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-(2-bromoacetyl)-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-(2-bromoacetyl)-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one is Cc1ccc(-[n+]2[nH]oc(=O)c2C(=O)CBr)cc1.
What is the InChIKey of 4-(2-bromoacetyl)-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one?
The InChIKey is XONVIBAVESTING-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H9BrN2O3/c1-7-2-4-8(5-3-7)14-10(9(15)6-12)11(16)17-13-14/h2-5H,6H2,1H3/p+1.
What are the key properties of 4-(2-bromoacetyl)-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one?
4-(2-bromoacetyl)-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 298.12 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoacetyl)-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 12656306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).