5-bromo-3-ethoxy-2-hydroxybenzaldehyde

C9H9BrO3 — CID 790681

IUPAC5-bromo-3-ethoxy-2-hydroxybenzaldehyde
SMILESCCOc1cc(Br)cc(C=O)c1O
InChIInChI=1S/C9H9BrO3/c1-2-13-8-4-7(10)3-6(5-11)9(8)12/h3-5,12H,2H2,1H3
InChIKeyVXBLUCOQXWXUBJ-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.37
Rot. Bonds3

About 5-bromo-3-ethoxy-2-hydroxybenzaldehyde

5-bromo-3-ethoxy-2-hydroxybenzaldehyde (PubChem CID 790681) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is 5-bromo-3-ethoxy-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name5-bromo-3-ethoxy-2-hydroxybenzaldehyde
PubChem CID790681
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name5-bromo-3-ethoxy-2-hydroxybenzaldehyde
SMILESCCOc1cc(Br)cc(C=O)c1O
InChIInChI=1S/C9H9BrO3/c1-2-13-8-4-7(10)3-6(5-11)9(8)12/h3-5,12H,2H2,1H3
InChIKeyVXBLUCOQXWXUBJ-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-ethoxy-2-hydroxybenzaldehyde?
The IUPAC name of 5-bromo-3-ethoxy-2-hydroxybenzaldehyde (CID 790681) is 5-bromo-3-ethoxy-2-hydroxybenzaldehyde.
What is the SMILES notation for 5-bromo-3-ethoxy-2-hydroxybenzaldehyde?
The canonical SMILES for 5-bromo-3-ethoxy-2-hydroxybenzaldehyde is CCOc1cc(Br)cc(C=O)c1O.
What is the InChIKey of 5-bromo-3-ethoxy-2-hydroxybenzaldehyde?
The InChIKey is VXBLUCOQXWXUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-2-13-8-4-7(10)3-6(5-11)9(8)12/h3-5,12H,2H2,1H3.
What are the key properties of 5-bromo-3-ethoxy-2-hydroxybenzaldehyde?
5-bromo-3-ethoxy-2-hydroxybenzaldehyde has a molecular weight of 245.07 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-ethoxy-2-hydroxybenzaldehyde is sourced from PubChem (CID 790681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).