2-bromo-5-ethoxybenzaldehyde

C9H9BrO2 — CID 3016419

IUPAC2-bromo-5-ethoxybenzaldehyde
SMILESCCOc1ccc(Br)c(C=O)c1
InChIInChI=1S/C9H9BrO2/c1-2-12-8-3-4-9(10)7(5-8)6-11/h3-6H,2H2,1H3
InChIKeyHXFMXRXUSOYTGF-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.66
Rot. Bonds3

About 2-bromo-5-ethoxybenzaldehyde

2-bromo-5-ethoxybenzaldehyde (PubChem CID 3016419) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is 2-bromo-5-ethoxybenzaldehyde.

Molecular Properties

Compound Name2-bromo-5-ethoxybenzaldehyde
PubChem CID3016419
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Name2-bromo-5-ethoxybenzaldehyde
SMILESCCOc1ccc(Br)c(C=O)c1
InChIInChI=1S/C9H9BrO2/c1-2-12-8-3-4-9(10)7(5-8)6-11/h3-6H,2H2,1H3
InChIKeyHXFMXRXUSOYTGF-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-ethoxybenzaldehyde?
The IUPAC name of 2-bromo-5-ethoxybenzaldehyde (CID 3016419) is 2-bromo-5-ethoxybenzaldehyde.
What is the SMILES notation for 2-bromo-5-ethoxybenzaldehyde?
The canonical SMILES for 2-bromo-5-ethoxybenzaldehyde is CCOc1ccc(Br)c(C=O)c1.
What is the InChIKey of 2-bromo-5-ethoxybenzaldehyde?
The InChIKey is HXFMXRXUSOYTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2/c1-2-12-8-3-4-9(10)7(5-8)6-11/h3-6H,2H2,1H3.
What are the key properties of 2-bromo-5-ethoxybenzaldehyde?
2-bromo-5-ethoxybenzaldehyde has a molecular weight of 229.07 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-ethoxybenzaldehyde is sourced from PubChem (CID 3016419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).