2-bromo-3,4-dimethoxybenzaldehyde

C9H9BrO3 — CID 618538

IUPAC2-bromo-3,4-dimethoxybenzaldehyde
SMILESCOc1ccc(C=O)c(Br)c1OC
InChIInChI=1S/C9H9BrO3/c1-12-7-4-3-6(5-11)8(10)9(7)13-2/h3-5H,1-2H3
InChIKeyBWFRHSRQIKGLLM-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.28
Rot. Bonds3

About 2-bromo-3,4-dimethoxybenzaldehyde

2-bromo-3,4-dimethoxybenzaldehyde (PubChem CID 618538) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is 2-bromo-3,4-dimethoxybenzaldehyde.

Molecular Properties

Compound Name2-bromo-3,4-dimethoxybenzaldehyde
PubChem CID618538
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name2-bromo-3,4-dimethoxybenzaldehyde
SMILESCOc1ccc(C=O)c(Br)c1OC
InChIInChI=1S/C9H9BrO3/c1-12-7-4-3-6(5-11)8(10)9(7)13-2/h3-5H,1-2H3
InChIKeyBWFRHSRQIKGLLM-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 2-bromo-3,4-dimethoxybenzaldehyde?
The IUPAC name of 2-bromo-3,4-dimethoxybenzaldehyde (CID 618538) is 2-bromo-3,4-dimethoxybenzaldehyde.
What is the SMILES notation for 2-bromo-3,4-dimethoxybenzaldehyde?
The canonical SMILES for 2-bromo-3,4-dimethoxybenzaldehyde is COc1ccc(C=O)c(Br)c1OC.
What is the InChIKey of 2-bromo-3,4-dimethoxybenzaldehyde?
The InChIKey is BWFRHSRQIKGLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-12-7-4-3-6(5-11)8(10)9(7)13-2/h3-5H,1-2H3.
What are the key properties of 2-bromo-3,4-dimethoxybenzaldehyde?
2-bromo-3,4-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 2-bromo-3,4-dimethoxybenzaldehyde is sourced from PubChem (CID 618538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).