2-[2,5-bis(bromomethyl)phenoxy]acetaldehyde

C10H10Br2O2 — CID 101408715

IUPAC2-[2,5-bis(bromomethyl)phenoxy]acetaldehyde
SMILESO=CCOc1cc(CBr)ccc1CBr
InChIInChI=1S/C10H10Br2O2/c11-6-8-1-2-9(7-12)10(5-8)14-4-3-13/h1-3,5H,4,6-7H2
InChIKeyPJVPBICAUWDJPU-UHFFFAOYSA-N
MW322.00 g/mol
LogP3.05
Rot. Bonds5

About 2-[2,5-bis(bromomethyl)phenoxy]acetaldehyde

2-[2,5-bis(bromomethyl)phenoxy]acetaldehyde (PubChem CID 101408715) has the molecular formula C10H10Br2O2 and a molecular weight of 322.00 g/mol. Its IUPAC name is 2-[2,5-bis(bromomethyl)phenoxy]acetaldehyde.

Molecular Properties

Compound Name2-[2,5-bis(bromomethyl)phenoxy]acetaldehyde
PubChem CID101408715
Molecular FormulaC10H10Br2O2
Molecular Weight322.00 g/mol
Exact Mass319.90
IUPAC Name2-[2,5-bis(bromomethyl)phenoxy]acetaldehyde
SMILESO=CCOc1cc(CBr)ccc1CBr
InChIInChI=1S/C10H10Br2O2/c11-6-8-1-2-9(7-12)10(5-8)14-4-3-13/h1-3,5H,4,6-7H2
InChIKeyPJVPBICAUWDJPU-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.00
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[2,5-bis(bromomethyl)phenoxy]acetaldehyde?
The IUPAC name of 2-[2,5-bis(bromomethyl)phenoxy]acetaldehyde (CID 101408715) is 2-[2,5-bis(bromomethyl)phenoxy]acetaldehyde.
What is the SMILES notation for 2-[2,5-bis(bromomethyl)phenoxy]acetaldehyde?
The canonical SMILES for 2-[2,5-bis(bromomethyl)phenoxy]acetaldehyde is O=CCOc1cc(CBr)ccc1CBr.
What is the InChIKey of 2-[2,5-bis(bromomethyl)phenoxy]acetaldehyde?
The InChIKey is PJVPBICAUWDJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2O2/c11-6-8-1-2-9(7-12)10(5-8)14-4-3-13/h1-3,5H,4,6-7H2.
What are the key properties of 2-[2,5-bis(bromomethyl)phenoxy]acetaldehyde?
2-[2,5-bis(bromomethyl)phenoxy]acetaldehyde has a molecular weight of 322.00 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis(bromomethyl)phenoxy]acetaldehyde is sourced from PubChem (CID 101408715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).