4-bromo-2,5-dimethoxybenzaldehyde

C9H9BrO3 — CID 777997

IUPAC4-bromo-2,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)c(OC)cc1Br
InChIInChI=1S/C9H9BrO3/c1-12-8-4-7(10)9(13-2)3-6(8)5-11/h3-5H,1-2H3
InChIKeyBIFWGDWGCZLCHF-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.28
Rot. Bonds3

About 4-bromo-2,5-dimethoxybenzaldehyde

4-bromo-2,5-dimethoxybenzaldehyde (PubChem CID 777997) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is 4-bromo-2,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Name4-bromo-2,5-dimethoxybenzaldehyde
PubChem CID777997
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name4-bromo-2,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)c(OC)cc1Br
InChIInChI=1S/C9H9BrO3/c1-12-8-4-7(10)9(13-2)3-6(8)5-11/h3-5H,1-2H3
InChIKeyBIFWGDWGCZLCHF-UHFFFAOYSA-N
XLogP2.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 52.28
H-Bond Donors ≤ 50
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 4-bromo-2,5-dimethoxybenzaldehyde?
The IUPAC name of 4-bromo-2,5-dimethoxybenzaldehyde (CID 777997) is 4-bromo-2,5-dimethoxybenzaldehyde.
What is the SMILES notation for 4-bromo-2,5-dimethoxybenzaldehyde?
The canonical SMILES for 4-bromo-2,5-dimethoxybenzaldehyde is COc1cc(C=O)c(OC)cc1Br.
What is the InChIKey of 4-bromo-2,5-dimethoxybenzaldehyde?
The InChIKey is BIFWGDWGCZLCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-12-8-4-7(10)9(13-2)3-6(8)5-11/h3-5H,1-2H3.
What are the key properties of 4-bromo-2,5-dimethoxybenzaldehyde?
4-bromo-2,5-dimethoxybenzaldehyde has a molecular weight of 245.07 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-dimethoxybenzaldehyde is sourced from PubChem (CID 777997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).