3-bromo-6-chloro-2-(oxiran-2-ylmethyl)phenol

C9H8BrClO2 — CID 139328847

IUPAC3-bromo-6-chloro-2-(oxiran-2-ylmethyl)phenol
SMILESOc1c(Cl)ccc(Br)c1CC1CO1
InChIInChI=1S/C9H8BrClO2/c10-7-1-2-8(11)9(12)6(7)3-5-4-13-5/h1-2,5,12H,3-4H2
InChIKeyXOPUKZABHUKSQA-UHFFFAOYSA-N
MW263.52 g/mol
LogP2.75
Rot. Bonds2

About 3-bromo-6-chloro-2-(oxiran-2-ylmethyl)phenol

3-bromo-6-chloro-2-(oxiran-2-ylmethyl)phenol (PubChem CID 139328847) has the molecular formula C9H8BrClO2 and a molecular weight of 263.52 g/mol. Its IUPAC name is 3-bromo-6-chloro-2-(oxiran-2-ylmethyl)phenol.

Molecular Properties

Compound Name3-bromo-6-chloro-2-(oxiran-2-ylmethyl)phenol
PubChem CID139328847
Molecular FormulaC9H8BrClO2
Molecular Weight263.52 g/mol
Exact Mass261.94
IUPAC Name3-bromo-6-chloro-2-(oxiran-2-ylmethyl)phenol
SMILESOc1c(Cl)ccc(Br)c1CC1CO1
InChIInChI=1S/C9H8BrClO2/c10-7-1-2-8(11)9(12)6(7)3-5-4-13-5/h1-2,5,12H,3-4H2
InChIKeyXOPUKZABHUKSQA-UHFFFAOYSA-N
XLogP2.75
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.52
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chloro-2-(oxiran-2-ylmethyl)phenol?
The IUPAC name of 3-bromo-6-chloro-2-(oxiran-2-ylmethyl)phenol (CID 139328847) is 3-bromo-6-chloro-2-(oxiran-2-ylmethyl)phenol.
What is the SMILES notation for 3-bromo-6-chloro-2-(oxiran-2-ylmethyl)phenol?
The canonical SMILES for 3-bromo-6-chloro-2-(oxiran-2-ylmethyl)phenol is Oc1c(Cl)ccc(Br)c1CC1CO1.
What is the InChIKey of 3-bromo-6-chloro-2-(oxiran-2-ylmethyl)phenol?
The InChIKey is XOPUKZABHUKSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO2/c10-7-1-2-8(11)9(12)6(7)3-5-4-13-5/h1-2,5,12H,3-4H2.
What are the key properties of 3-bromo-6-chloro-2-(oxiran-2-ylmethyl)phenol?
3-bromo-6-chloro-2-(oxiran-2-ylmethyl)phenol has a molecular weight of 263.52 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-chloro-2-(oxiran-2-ylmethyl)phenol is sourced from PubChem (CID 139328847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).