3-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propanal

C11H13BrO3 — CID 117434961

IUPAC3-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propanal
SMILESCOc1cc(C)c(Br)c(CCC=O)c1O
InChIInChI=1S/C11H13BrO3/c1-7-6-9(15-2)11(14)8(10(7)12)4-3-5-13/h5-6,14H,3-4H2,1-2H3
InChIKeyKAKLYCDCPCISJY-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.60
Rot. Bonds4

About 3-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propanal

3-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propanal (PubChem CID 117434961) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 3-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propanal.

Molecular Properties

Compound Name3-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propanal
PubChem CID117434961
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name3-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propanal
SMILESCOc1cc(C)c(Br)c(CCC=O)c1O
InChIInChI=1S/C11H13BrO3/c1-7-6-9(15-2)11(14)8(10(7)12)4-3-5-13/h5-6,14H,3-4H2,1-2H3
InChIKeyKAKLYCDCPCISJY-UHFFFAOYSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)butanoic acid
CID 117488061
2-(2-aminooxyethyl)-3-bromo-6-methoxy-4-methylphenol
CID 117441755
2-bromo-5-methoxy-3,6-dimethylphenol
CID 84694171
3-(2-bromo-3,6-dimethoxyphenyl)propanal
CID 117435067
2-(3-hydroxypropyl)-6-methoxy-3,4-dimethylphenol
CID 117300572
3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanal
CID 117447245
3-(2-bromo-5-methoxy-4-methylphenyl)propanal
CID 117395582
3-(2-hydroxy-5-methoxy-4-methylphenyl)propanal
CID 117284468
3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)propanal
CID 117318262
3-amino-1-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propan-1-one
CID 117464810
3-(2-hydroxy-3,4,6-trimethylphenyl)propanal
CID 117117757
2-bromo-5,6-dimethoxy-3-methylphenol
CID 84705992

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propanal?
The IUPAC name of 3-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propanal (CID 117434961) is 3-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propanal.
What is the SMILES notation for 3-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propanal?
The canonical SMILES for 3-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propanal is COc1cc(C)c(Br)c(CCC=O)c1O.
What is the InChIKey of 3-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propanal?
The InChIKey is KAKLYCDCPCISJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-7-6-9(15-2)11(14)8(10(7)12)4-3-5-13/h5-6,14H,3-4H2,1-2H3.
What are the key properties of 3-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propanal?
3-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propanal has a molecular weight of 273.13 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propanal is sourced from PubChem (CID 117434961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).