5-(bromomethyl)-3-(2,3,6-trichlorophenyl)-1,2-oxazole

C10H5BrCl3NO — CID 166596940

IUPAC5-(bromomethyl)-3-(2,3,6-trichlorophenyl)-1,2-oxazole
SMILESClc1ccc(Cl)c(-c2cc(CBr)on2)c1Cl
InChIInChI=1S/C10H5BrCl3NO/c11-4-5-3-8(15-16-5)9-6(12)1-2-7(13)10(9)14/h1-3H,4H2
InChIKeyAQVJEROZFYQQRP-UHFFFAOYSA-N
MW341.42 g/mol
LogP5.20
Rot. Bonds2

About 5-(bromomethyl)-3-(2,3,6-trichlorophenyl)-1,2-oxazole

5-(bromomethyl)-3-(2,3,6-trichlorophenyl)-1,2-oxazole (PubChem CID 166596940) has the molecular formula C10H5BrCl3NO and a molecular weight of 341.42 g/mol. Its IUPAC name is 5-(bromomethyl)-3-(2,3,6-trichlorophenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-(bromomethyl)-3-(2,3,6-trichlorophenyl)-1,2-oxazole
PubChem CID166596940
Molecular FormulaC10H5BrCl3NO
Molecular Weight341.42 g/mol
Exact Mass338.86
IUPAC Name5-(bromomethyl)-3-(2,3,6-trichlorophenyl)-1,2-oxazole
SMILESClc1ccc(Cl)c(-c2cc(CBr)on2)c1Cl
InChIInChI=1S/C10H5BrCl3NO/c11-4-5-3-8(15-16-5)9-6(12)1-2-7(13)10(9)14/h1-3H,4H2
InChIKeyAQVJEROZFYQQRP-UHFFFAOYSA-N
XLogP5.20
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.42
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-3-(2,3,6-trichlorophenyl)-1,2-oxazole?
The IUPAC name of 5-(bromomethyl)-3-(2,3,6-trichlorophenyl)-1,2-oxazole (CID 166596940) is 5-(bromomethyl)-3-(2,3,6-trichlorophenyl)-1,2-oxazole.
What is the SMILES notation for 5-(bromomethyl)-3-(2,3,6-trichlorophenyl)-1,2-oxazole?
The canonical SMILES for 5-(bromomethyl)-3-(2,3,6-trichlorophenyl)-1,2-oxazole is Clc1ccc(Cl)c(-c2cc(CBr)on2)c1Cl.
What is the InChIKey of 5-(bromomethyl)-3-(2,3,6-trichlorophenyl)-1,2-oxazole?
The InChIKey is AQVJEROZFYQQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrCl3NO/c11-4-5-3-8(15-16-5)9-6(12)1-2-7(13)10(9)14/h1-3H,4H2.
What are the key properties of 5-(bromomethyl)-3-(2,3,6-trichlorophenyl)-1,2-oxazole?
5-(bromomethyl)-3-(2,3,6-trichlorophenyl)-1,2-oxazole has a molecular weight of 341.42 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3-(2,3,6-trichlorophenyl)-1,2-oxazole is sourced from PubChem (CID 166596940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).