2-bromo-4,5-diethoxybenzaldehyde

C11H13BrO3 — CID 819972

IUPAC2-bromo-4,5-diethoxybenzaldehyde
SMILESCCOc1cc(Br)c(C=O)cc1OCC
InChIInChI=1S/C11H13BrO3/c1-3-14-10-5-8(7-13)9(12)6-11(10)15-4-2/h5-7H,3-4H2,1-2H3
InChIKeyVUYKUJPMDHPGFA-UHFFFAOYSA-N
MW273.13 g/mol
LogP3.06
Rot. Bonds5

About 2-bromo-4,5-diethoxybenzaldehyde

2-bromo-4,5-diethoxybenzaldehyde (PubChem CID 819972) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 2-bromo-4,5-diethoxybenzaldehyde.

Molecular Properties

Compound Name2-bromo-4,5-diethoxybenzaldehyde
PubChem CID819972
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name2-bromo-4,5-diethoxybenzaldehyde
SMILESCCOc1cc(Br)c(C=O)cc1OCC
InChIInChI=1S/C11H13BrO3/c1-3-14-10-5-8(7-13)9(12)6-11(10)15-4-2/h5-7H,3-4H2,1-2H3
InChIKeyVUYKUJPMDHPGFA-UHFFFAOYSA-N
XLogP3.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 53.06
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-4,5-diethoxybenzaldehyde?
The IUPAC name of 2-bromo-4,5-diethoxybenzaldehyde (CID 819972) is 2-bromo-4,5-diethoxybenzaldehyde.
What is the SMILES notation for 2-bromo-4,5-diethoxybenzaldehyde?
The canonical SMILES for 2-bromo-4,5-diethoxybenzaldehyde is CCOc1cc(Br)c(C=O)cc1OCC.
What is the InChIKey of 2-bromo-4,5-diethoxybenzaldehyde?
The InChIKey is VUYKUJPMDHPGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-3-14-10-5-8(7-13)9(12)6-11(10)15-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-bromo-4,5-diethoxybenzaldehyde?
2-bromo-4,5-diethoxybenzaldehyde has a molecular weight of 273.13 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,5-diethoxybenzaldehyde is sourced from PubChem (CID 819972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).