3-bromo-2-ethoxy-4,6-dihydroxybenzaldehyde

C9H9BrO4 — CID 134963493

IUPAC3-bromo-2-ethoxy-4,6-dihydroxybenzaldehyde
SMILESCCOc1c(Br)c(O)cc(O)c1C=O
InChIInChI=1S/C9H9BrO4/c1-2-14-9-5(4-11)6(12)3-7(13)8(9)10/h3-4,12-13H,2H2,1H3
InChIKeyXQRZSGVMHNLPSC-UHFFFAOYSA-N
MW261.07 g/mol
LogP2.07
Rot. Bonds3

About 3-bromo-2-ethoxy-4,6-dihydroxybenzaldehyde

3-bromo-2-ethoxy-4,6-dihydroxybenzaldehyde (PubChem CID 134963493) has the molecular formula C9H9BrO4 and a molecular weight of 261.07 g/mol. Its IUPAC name is 3-bromo-2-ethoxy-4,6-dihydroxybenzaldehyde.

Molecular Properties

Compound Name3-bromo-2-ethoxy-4,6-dihydroxybenzaldehyde
PubChem CID134963493
Molecular FormulaC9H9BrO4
Molecular Weight261.07 g/mol
Exact Mass259.97
IUPAC Name3-bromo-2-ethoxy-4,6-dihydroxybenzaldehyde
SMILESCCOc1c(Br)c(O)cc(O)c1C=O
InChIInChI=1S/C9H9BrO4/c1-2-14-9-5(4-11)6(12)3-7(13)8(9)10/h3-4,12-13H,2H2,1H3
InChIKeyXQRZSGVMHNLPSC-UHFFFAOYSA-N
XLogP2.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-4,6-dihydroxybenzaldehyde
CID 130024854
4-ethoxy-3-ethyl-6-hydroxy-2-methoxybenzaldehyde
CID 121014751
4-ethoxy-6-hydroxy-2-methoxy-3-nitrobenzaldehyde
CID 12700191
2,3-dibromo-5-ethoxy-6-methoxybenzaldehyde
CID 17311099
3-ethoxy-6-hydroxy-2-methoxybenzaldehyde
CID 134891938
1,4-diethoxynaphthalene-2,3-dicarbaldehyde
CID 88868655
2,3-dibromo-4-ethoxy-5-methoxybenzaldehyde
CID 19578166
4-acetyl-2-bromo-6-ethoxybenzaldehyde
CID 171001177
5-bromo-2,3-diethoxybenzaldehyde
CID 100582069
3-chloro-2-ethoxy-5,6-dimethylbenzaldehyde
CID 171085182
4-ethoxy-3,5-dimethylbenzaldehyde
CID 18182978
4,5-diethoxy-2-hydroxybenzaldehyde
CID 22039093

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-ethoxy-4,6-dihydroxybenzaldehyde?
The IUPAC name of 3-bromo-2-ethoxy-4,6-dihydroxybenzaldehyde (CID 134963493) is 3-bromo-2-ethoxy-4,6-dihydroxybenzaldehyde.
What is the SMILES notation for 3-bromo-2-ethoxy-4,6-dihydroxybenzaldehyde?
The canonical SMILES for 3-bromo-2-ethoxy-4,6-dihydroxybenzaldehyde is CCOc1c(Br)c(O)cc(O)c1C=O.
What is the InChIKey of 3-bromo-2-ethoxy-4,6-dihydroxybenzaldehyde?
The InChIKey is XQRZSGVMHNLPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO4/c1-2-14-9-5(4-11)6(12)3-7(13)8(9)10/h3-4,12-13H,2H2,1H3.
What are the key properties of 3-bromo-2-ethoxy-4,6-dihydroxybenzaldehyde?
3-bromo-2-ethoxy-4,6-dihydroxybenzaldehyde has a molecular weight of 261.07 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-ethoxy-4,6-dihydroxybenzaldehyde is sourced from PubChem (CID 134963493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).