3-(3-bromo-2,5-dimethoxyphenyl)propanal

C11H13BrO3 — CID 117434967

IUPAC3-(3-bromo-2,5-dimethoxyphenyl)propanal
SMILESCOc1cc(Br)c(OC)c(CCC=O)c1
InChIInChI=1S/C11H13BrO3/c1-14-9-6-8(4-3-5-13)11(15-2)10(12)7-9/h5-7H,3-4H2,1-2H3
InChIKeyVVAFOYOZIQFKNU-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.60
Rot. Bonds5

About 3-(3-bromo-2,5-dimethoxyphenyl)propanal

3-(3-bromo-2,5-dimethoxyphenyl)propanal (PubChem CID 117434967) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 3-(3-bromo-2,5-dimethoxyphenyl)propanal.

Molecular Properties

Compound Name3-(3-bromo-2,5-dimethoxyphenyl)propanal
PubChem CID117434967
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name3-(3-bromo-2,5-dimethoxyphenyl)propanal
SMILESCOc1cc(Br)c(OC)c(CCC=O)c1
InChIInChI=1S/C11H13BrO3/c1-14-9-6-8(4-3-5-13)11(15-2)10(12)7-9/h5-7H,3-4H2,1-2H3
InChIKeyVVAFOYOZIQFKNU-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

1-(3-bromo-2,5-dimethoxyphenyl)propan-2-one
CID 83903980
3-(4-bromo-3,5-difluoro-2-methoxyphenyl)propanal
CID 117447255
3-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanal
CID 117496048
3-(3-chloro-2-hydroxy-5-methoxyphenyl)propanal
CID 117305889
1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene
CID 117432561
3-(3-bromo-5-fluoro-4-methoxyphenyl)propanal
CID 117406402
1-(3-bromo-2,5-dimethoxyphenyl)-2-methylpropan-2-amine
CID 117465340
3-(5-bromo-2,3-difluoro-6-methoxyphenyl)propanal
CID 117447246
3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanal
CID 117374005
3-(5-fluoro-2-methoxy-3-methylphenyl)propanal
CID 117286131
3-(2-bromo-5-methoxy-4-methylphenyl)propanal
CID 117395582
3-(2-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanal
CID 117496049

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,5-dimethoxyphenyl)propanal?
The IUPAC name of 3-(3-bromo-2,5-dimethoxyphenyl)propanal (CID 117434967) is 3-(3-bromo-2,5-dimethoxyphenyl)propanal.
What is the SMILES notation for 3-(3-bromo-2,5-dimethoxyphenyl)propanal?
The canonical SMILES for 3-(3-bromo-2,5-dimethoxyphenyl)propanal is COc1cc(Br)c(OC)c(CCC=O)c1.
What is the InChIKey of 3-(3-bromo-2,5-dimethoxyphenyl)propanal?
The InChIKey is VVAFOYOZIQFKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-14-9-6-8(4-3-5-13)11(15-2)10(12)7-9/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-(3-bromo-2,5-dimethoxyphenyl)propanal?
3-(3-bromo-2,5-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-(3-bromo-2,5-dimethoxyphenyl)propanal is sourced from PubChem (CID 117434967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).