3-(2-bromo-5-methoxy-4-methylphenyl)propanal

C11H13BrO2 — CID 117395582

IUPAC3-(2-bromo-5-methoxy-4-methylphenyl)propanal
SMILESCOc1cc(CCC=O)c(Br)cc1C
InChIInChI=1S/C11H13BrO2/c1-8-6-10(12)9(4-3-5-13)7-11(8)14-2/h5-7H,3-4H2,1-2H3
InChIKeyIFYYSDSGQTZAFM-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.90
Rot. Bonds4

About 3-(2-bromo-5-methoxy-4-methylphenyl)propanal

3-(2-bromo-5-methoxy-4-methylphenyl)propanal (PubChem CID 117395582) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 3-(2-bromo-5-methoxy-4-methylphenyl)propanal.

Molecular Properties

Compound Name3-(2-bromo-5-methoxy-4-methylphenyl)propanal
PubChem CID117395582
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name3-(2-bromo-5-methoxy-4-methylphenyl)propanal
SMILESCOc1cc(CCC=O)c(Br)cc1C
InChIInChI=1S/C11H13BrO2/c1-8-6-10(12)9(4-3-5-13)7-11(8)14-2/h5-7H,3-4H2,1-2H3
InChIKeyIFYYSDSGQTZAFM-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxy-5-methoxy-4-methylphenyl)propanal
CID 117284468
3-(2-bromo-5-hydroxy-4-methoxyphenyl)propanal
CID 117400806
3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propanal
CID 117394385
3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile
CID 68530926
4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde
CID 117317867
3-(3-bromo-2,5-dimethoxyphenyl)propanal
CID 117434967
3-(3-bromo-4-ethyl-5-methoxyphenyl)propanal
CID 117430397
3-(3-chloro-2,5-dimethoxy-4-methylphenyl)propanal
CID 117358681
1-bromo-4-methoxy-2,5-dimethylbenzene;hydrobromide
CID 157211395
dimethyl 2-[2-(2-bromo-4-methoxy-5-methylphenyl)ethyl]propanedioate
CID 58783424
3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanal
CID 117374005
3-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propanal
CID 117434961

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-methoxy-4-methylphenyl)propanal?
The IUPAC name of 3-(2-bromo-5-methoxy-4-methylphenyl)propanal (CID 117395582) is 3-(2-bromo-5-methoxy-4-methylphenyl)propanal.
What is the SMILES notation for 3-(2-bromo-5-methoxy-4-methylphenyl)propanal?
The canonical SMILES for 3-(2-bromo-5-methoxy-4-methylphenyl)propanal is COc1cc(CCC=O)c(Br)cc1C.
What is the InChIKey of 3-(2-bromo-5-methoxy-4-methylphenyl)propanal?
The InChIKey is IFYYSDSGQTZAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-8-6-10(12)9(4-3-5-13)7-11(8)14-2/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-(2-bromo-5-methoxy-4-methylphenyl)propanal?
3-(2-bromo-5-methoxy-4-methylphenyl)propanal has a molecular weight of 257.13 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-methoxy-4-methylphenyl)propanal is sourced from PubChem (CID 117395582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).