3-(bromomethyl)-1,2-benzoxazol-5-ol

C8H6BrNO2 — CID 119090322

IUPAC3-(bromomethyl)-1,2-benzoxazol-5-ol
SMILESOc1ccc2onc(CBr)c2c1
InChIInChI=1S/C8H6BrNO2/c9-4-7-6-3-5(11)1-2-8(6)12-10-7/h1-3,11H,4H2
InChIKeyIPGIVILDQAVVLC-UHFFFAOYSA-N
MW228.04 g/mol
LogP2.43
Rot. Bonds1

About 3-(bromomethyl)-1,2-benzoxazol-5-ol

3-(bromomethyl)-1,2-benzoxazol-5-ol (PubChem CID 119090322) has the molecular formula C8H6BrNO2 and a molecular weight of 228.04 g/mol. Its IUPAC name is 3-(bromomethyl)-1,2-benzoxazol-5-ol.

Molecular Properties

Compound Name3-(bromomethyl)-1,2-benzoxazol-5-ol
PubChem CID119090322
Molecular FormulaC8H6BrNO2
Molecular Weight228.04 g/mol
Exact Mass226.96
IUPAC Name3-(bromomethyl)-1,2-benzoxazol-5-ol
SMILESOc1ccc2onc(CBr)c2c1
InChIInChI=1S/C8H6BrNO2/c9-4-7-6-3-5(11)1-2-8(6)12-10-7/h1-3,11H,4H2
InChIKeyIPGIVILDQAVVLC-UHFFFAOYSA-N
XLogP2.43
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.04
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(bromomethyl)-1,2-benzoxazol-5-ol?
The IUPAC name of 3-(bromomethyl)-1,2-benzoxazol-5-ol (CID 119090322) is 3-(bromomethyl)-1,2-benzoxazol-5-ol.
What is the SMILES notation for 3-(bromomethyl)-1,2-benzoxazol-5-ol?
The canonical SMILES for 3-(bromomethyl)-1,2-benzoxazol-5-ol is Oc1ccc2onc(CBr)c2c1.
What is the InChIKey of 3-(bromomethyl)-1,2-benzoxazol-5-ol?
The InChIKey is IPGIVILDQAVVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO2/c9-4-7-6-3-5(11)1-2-8(6)12-10-7/h1-3,11H,4H2.
What are the key properties of 3-(bromomethyl)-1,2-benzoxazol-5-ol?
3-(bromomethyl)-1,2-benzoxazol-5-ol has a molecular weight of 228.04 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1,2-benzoxazol-5-ol is sourced from PubChem (CID 119090322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).