2-(3-bromophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium

C11H10BrNO2 — CID 4087775

IUPAC2-(3-bromophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium
SMILESCc1oc(-c2cccc(Br)c2)[n+]([O-])c1C
InChIInChI=1S/C11H10BrNO2/c1-7-8(2)15-11(13(7)14)9-4-3-5-10(12)6-9/h3-6H,1-2H3
InChIKeyYVSCNCDVQOXQAG-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.96
Rot. Bonds1

About 2-(3-bromophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium

2-(3-bromophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium (PubChem CID 4087775) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium.

Molecular Properties

Compound Name2-(3-bromophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium
PubChem CID4087775
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name2-(3-bromophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium
SMILESCc1oc(-c2cccc(Br)c2)[n+]([O-])c1C
InChIInChI=1S/C11H10BrNO2/c1-7-8(2)15-11(13(7)14)9-4-3-5-10(12)6-9/h3-6H,1-2H3
InChIKeyYVSCNCDVQOXQAG-UHFFFAOYSA-N
XLogP2.96
TPSA40.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Oxazole, 2-methyl-4,5-diphenyl-
CID 139703
2-(5-Methyl-2-phenyl-4-oxazolyl)ethanol
CID 725585
Ethyl 2-(4-Bromophenyl)-5-methyloxazole-4-carboxylate
CID 12868787
4-Methyl-2-phenyloxazole-5-carboxamide
CID 72763
Methyl (5-methyl-2-phenyl-1,3-oxazol-4-yl)acetate
CID 2775318
4-(Chloromethyl)-5-methyl-2-phenyl-1,3-oxazole
CID 9794289
2-(3-Bromophenyl)benzoxazole
CID 870520
2,4-Diphenyl-5-methyloxazole
CID 4296141
4-Bromo-5-methyl-2-phenyl-1,3-oxazole
CID 11521541
4-(Hydroxymethyl)-5-methyl-2-phenyl-1,3-oxazole
CID 11571932
5-Methyl-2-phenyl-1,3-oxazole-4-carbaldehyde
CID 12471041
2-(3-Chlorophenyl)-4,5-dimethyloxazole 3-oxide hydrochloride
CID 6602872

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium?
The IUPAC name of 2-(3-bromophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium (CID 4087775) is 2-(3-bromophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium.
What is the SMILES notation for 2-(3-bromophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium?
The canonical SMILES for 2-(3-bromophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium is Cc1oc(-c2cccc(Br)c2)[n+]([O-])c1C.
What is the InChIKey of 2-(3-bromophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium?
The InChIKey is YVSCNCDVQOXQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-7-8(2)15-11(13(7)14)9-4-3-5-10(12)6-9/h3-6H,1-2H3.
What are the key properties of 2-(3-bromophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium?
2-(3-bromophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium has a molecular weight of 268.11 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium is sourced from PubChem (CID 4087775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).