5-(bromomethyl)-3-(3-methylimidazol-4-yl)-1,2-oxazole

C8H8BrN3O — CID 66117288

IUPAC5-(bromomethyl)-3-(3-methylimidazol-4-yl)-1,2-oxazole
SMILESCn1cncc1-c1cc(CBr)on1
InChIInChI=1S/C8H8BrN3O/c1-12-5-10-4-8(12)7-2-6(3-9)13-11-7/h2,4-5H,3H2,1H3
InChIKeyRVJTZRXXJLIVLW-UHFFFAOYSA-N
MW242.08 g/mol
LogP1.97
Rot. Bonds2

About 5-(bromomethyl)-3-(3-methylimidazol-4-yl)-1,2-oxazole

5-(bromomethyl)-3-(3-methylimidazol-4-yl)-1,2-oxazole (PubChem CID 66117288) has the molecular formula C8H8BrN3O and a molecular weight of 242.08 g/mol. Its IUPAC name is 5-(bromomethyl)-3-(3-methylimidazol-4-yl)-1,2-oxazole.

Molecular Properties

Compound Name5-(bromomethyl)-3-(3-methylimidazol-4-yl)-1,2-oxazole
PubChem CID66117288
Molecular FormulaC8H8BrN3O
Molecular Weight242.08 g/mol
Exact Mass240.99
IUPAC Name5-(bromomethyl)-3-(3-methylimidazol-4-yl)-1,2-oxazole
SMILESCn1cncc1-c1cc(CBr)on1
InChIInChI=1S/C8H8BrN3O/c1-12-5-10-4-8(12)7-2-6(3-9)13-11-7/h2,4-5H,3H2,1H3
InChIKeyRVJTZRXXJLIVLW-UHFFFAOYSA-N
XLogP1.97
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.08
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-3-(3-methylimidazol-4-yl)-1,2-oxazole?
The IUPAC name of 5-(bromomethyl)-3-(3-methylimidazol-4-yl)-1,2-oxazole (CID 66117288) is 5-(bromomethyl)-3-(3-methylimidazol-4-yl)-1,2-oxazole.
What is the SMILES notation for 5-(bromomethyl)-3-(3-methylimidazol-4-yl)-1,2-oxazole?
The canonical SMILES for 5-(bromomethyl)-3-(3-methylimidazol-4-yl)-1,2-oxazole is Cn1cncc1-c1cc(CBr)on1.
What is the InChIKey of 5-(bromomethyl)-3-(3-methylimidazol-4-yl)-1,2-oxazole?
The InChIKey is RVJTZRXXJLIVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3O/c1-12-5-10-4-8(12)7-2-6(3-9)13-11-7/h2,4-5H,3H2,1H3.
What are the key properties of 5-(bromomethyl)-3-(3-methylimidazol-4-yl)-1,2-oxazole?
5-(bromomethyl)-3-(3-methylimidazol-4-yl)-1,2-oxazole has a molecular weight of 242.08 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3-(3-methylimidazol-4-yl)-1,2-oxazole is sourced from PubChem (CID 66117288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).