[5-(bromomethyl)-1,2-oxazol-3-yl]methyl formate

C6H6BrNO3 — CID 174932802

IUPAC[5-(bromomethyl)-1,2-oxazol-3-yl]methyl formate
SMILESO=COCc1cc(CBr)on1
InChIInChI=1S/C6H6BrNO3/c7-2-6-1-5(8-11-6)3-10-4-9/h1,4H,2-3H2
InChIKeyMWBBRTLATMKYPY-UHFFFAOYSA-N
MW220.02 g/mol
LogP1.24
Rot. Bonds4

About [5-(bromomethyl)-1,2-oxazol-3-yl]methyl formate

[5-(bromomethyl)-1,2-oxazol-3-yl]methyl formate (PubChem CID 174932802) has the molecular formula C6H6BrNO3 and a molecular weight of 220.02 g/mol. Its IUPAC name is [5-(bromomethyl)-1,2-oxazol-3-yl]methyl formate.

Molecular Properties

Compound Name[5-(bromomethyl)-1,2-oxazol-3-yl]methyl formate
PubChem CID174932802
Molecular FormulaC6H6BrNO3
Molecular Weight220.02 g/mol
Exact Mass218.95
IUPAC Name[5-(bromomethyl)-1,2-oxazol-3-yl]methyl formate
SMILESO=COCc1cc(CBr)on1
InChIInChI=1S/C6H6BrNO3/c7-2-6-1-5(8-11-6)3-10-4-9/h1,4H,2-3H2
InChIKeyMWBBRTLATMKYPY-UHFFFAOYSA-N
XLogP1.24
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.02
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(bromomethyl)-1,2-oxazol-3-yl]methyl formate?
The IUPAC name of [5-(bromomethyl)-1,2-oxazol-3-yl]methyl formate (CID 174932802) is [5-(bromomethyl)-1,2-oxazol-3-yl]methyl formate.
What is the SMILES notation for [5-(bromomethyl)-1,2-oxazol-3-yl]methyl formate?
The canonical SMILES for [5-(bromomethyl)-1,2-oxazol-3-yl]methyl formate is O=COCc1cc(CBr)on1.
What is the InChIKey of [5-(bromomethyl)-1,2-oxazol-3-yl]methyl formate?
The InChIKey is MWBBRTLATMKYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO3/c7-2-6-1-5(8-11-6)3-10-4-9/h1,4H,2-3H2.
What are the key properties of [5-(bromomethyl)-1,2-oxazol-3-yl]methyl formate?
[5-(bromomethyl)-1,2-oxazol-3-yl]methyl formate has a molecular weight of 220.02 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(bromomethyl)-1,2-oxazol-3-yl]methyl formate is sourced from PubChem (CID 174932802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).