3-(6-bromo-2,3-dimethoxyphenyl)propanal

C11H13BrO3 — CID 117434965

IUPAC3-(6-bromo-2,3-dimethoxyphenyl)propanal
SMILESCOc1ccc(Br)c(CCC=O)c1OC
InChIInChI=1S/C11H13BrO3/c1-14-10-6-5-9(12)8(4-3-7-13)11(10)15-2/h5-7H,3-4H2,1-2H3
InChIKeyCZTNIZBNUCGEQG-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.60
Rot. Bonds5

About 3-(6-bromo-2,3-dimethoxyphenyl)propanal

3-(6-bromo-2,3-dimethoxyphenyl)propanal (PubChem CID 117434965) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 3-(6-bromo-2,3-dimethoxyphenyl)propanal.

Molecular Properties

Compound Name3-(6-bromo-2,3-dimethoxyphenyl)propanal
PubChem CID117434965
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name3-(6-bromo-2,3-dimethoxyphenyl)propanal
SMILESCOc1ccc(Br)c(CCC=O)c1OC
InChIInChI=1S/C11H13BrO3/c1-14-10-6-5-9(12)8(4-3-7-13)11(10)15-2/h5-7H,3-4H2,1-2H3
InChIKeyCZTNIZBNUCGEQG-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dimethoxy-6-methylphenyl)propanal
CID 117297640
3-(2-bromo-3,6-dimethoxyphenyl)propanal
CID 117435067
N-[3-bromo-6-methoxy-2-(3-oxopropyl)phenyl]acetamide
CID 117483193
3-(3,4-dimethoxy-2-methylphenyl)propanal
CID 117297630
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]pentan-1-amine
CID 66537363
2-[(6-bromo-2,3-dimethoxyphenyl)methylamino]-2-methylpropan-1-ol
CID 66536812
3-(3,4-dimethoxy-2-methylsulfanylphenyl)propanal
CID 117353644
3-(5-bromo-2,3-difluoro-6-methoxyphenyl)propanal
CID 117447246
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 66538948
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine
CID 66537434
3-(5-methoxy-1H-indol-4-yl)propanal
CID 117291568
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)propanal
CID 117439561

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2,3-dimethoxyphenyl)propanal?
The IUPAC name of 3-(6-bromo-2,3-dimethoxyphenyl)propanal (CID 117434965) is 3-(6-bromo-2,3-dimethoxyphenyl)propanal.
What is the SMILES notation for 3-(6-bromo-2,3-dimethoxyphenyl)propanal?
The canonical SMILES for 3-(6-bromo-2,3-dimethoxyphenyl)propanal is COc1ccc(Br)c(CCC=O)c1OC.
What is the InChIKey of 3-(6-bromo-2,3-dimethoxyphenyl)propanal?
The InChIKey is CZTNIZBNUCGEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-14-10-6-5-9(12)8(4-3-7-13)11(10)15-2/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-(6-bromo-2,3-dimethoxyphenyl)propanal?
3-(6-bromo-2,3-dimethoxyphenyl)propanal has a molecular weight of 273.13 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2,3-dimethoxyphenyl)propanal is sourced from PubChem (CID 117434965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).