3-(2-bromo-5-hydroxy-4-methoxyphenyl)propanal

C10H11BrO3 — CID 117400806

IUPAC3-(2-bromo-5-hydroxy-4-methoxyphenyl)propanal
SMILESCOc1cc(Br)c(CCC=O)cc1O
InChIInChI=1S/C10H11BrO3/c1-14-10-6-8(11)7(3-2-4-12)5-9(10)13/h4-6,13H,2-3H2,1H3
InChIKeyIHISBULZWAELMV-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.29
Rot. Bonds4

About 3-(2-bromo-5-hydroxy-4-methoxyphenyl)propanal

3-(2-bromo-5-hydroxy-4-methoxyphenyl)propanal (PubChem CID 117400806) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is 3-(2-bromo-5-hydroxy-4-methoxyphenyl)propanal.

Molecular Properties

Compound Name3-(2-bromo-5-hydroxy-4-methoxyphenyl)propanal
PubChem CID117400806
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name3-(2-bromo-5-hydroxy-4-methoxyphenyl)propanal
SMILESCOc1cc(Br)c(CCC=O)cc1O
InChIInChI=1S/C10H11BrO3/c1-14-10-6-8(11)7(3-2-4-12)5-9(10)13/h4-6,13H,2-3H2,1H3
InChIKeyIHISBULZWAELMV-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.29
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

3-(2-chloro-5-hydroxy-4-methoxyphenyl)propanal
CID 117305892
3-(2-bromo-5-methoxy-4-methylphenyl)propanal
CID 117395582
4-bromo-5-(hydroxymethyl)-2-methoxyphenol
CID 637415
3-(2-hydroxy-5-methoxy-4-methylphenyl)propanal
CID 117284468
3-(5-chloro-2-hydroxy-4-methoxyphenyl)propanal
CID 117305887
4-(aminooxymethyl)-5-bromo-2-methoxyphenol
CID 117372670
5-(2-aminobutyl)-4-bromo-2-methoxyphenol
CID 170888665
4-bromo-5-[[2-[(4-hydroxyphenyl)methyl]phenyl]methyl]-2-methoxyphenol
CID 16638007
3-(3-bromo-2-hydroxy-5-methylphenyl)propanal
CID 166772839
N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-N-[(1S)-1-(3-bromo-4-hydroxyphenyl)ethyl]formamide
CID 124639942
3-(3-bromo-2,5-dimethoxyphenyl)propanal
CID 117434967
5-bromo-4-[(hydroxyamino)methyl]-2-methoxyphenol
CID 117372651

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-hydroxy-4-methoxyphenyl)propanal?
The IUPAC name of 3-(2-bromo-5-hydroxy-4-methoxyphenyl)propanal (CID 117400806) is 3-(2-bromo-5-hydroxy-4-methoxyphenyl)propanal.
What is the SMILES notation for 3-(2-bromo-5-hydroxy-4-methoxyphenyl)propanal?
The canonical SMILES for 3-(2-bromo-5-hydroxy-4-methoxyphenyl)propanal is COc1cc(Br)c(CCC=O)cc1O.
What is the InChIKey of 3-(2-bromo-5-hydroxy-4-methoxyphenyl)propanal?
The InChIKey is IHISBULZWAELMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-14-10-6-8(11)7(3-2-4-12)5-9(10)13/h4-6,13H,2-3H2,1H3.
What are the key properties of 3-(2-bromo-5-hydroxy-4-methoxyphenyl)propanal?
3-(2-bromo-5-hydroxy-4-methoxyphenyl)propanal has a molecular weight of 259.10 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-hydroxy-4-methoxyphenyl)propanal is sourced from PubChem (CID 117400806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).