2-[4-(bromomethyl)-3-hydroxyphenyl]propanal

C10H11BrO2 — CID 134639958

IUPAC2-[4-(bromomethyl)-3-hydroxyphenyl]propanal
SMILESCC(C=O)c1ccc(CBr)c(O)c1
InChIInChI=1S/C10H11BrO2/c1-7(6-12)8-2-3-9(5-11)10(13)4-8/h2-4,6-7,13H,5H2,1H3
InChIKeyZOSDQCWVDJMLKI-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.59
Rot. Bonds3

About 2-[4-(bromomethyl)-3-hydroxyphenyl]propanal

2-[4-(bromomethyl)-3-hydroxyphenyl]propanal (PubChem CID 134639958) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-3-hydroxyphenyl]propanal.

Molecular Properties

Compound Name2-[4-(bromomethyl)-3-hydroxyphenyl]propanal
PubChem CID134639958
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name2-[4-(bromomethyl)-3-hydroxyphenyl]propanal
SMILESCC(C=O)c1ccc(CBr)c(O)c1
InChIInChI=1S/C10H11BrO2/c1-7(6-12)8-2-3-9(5-11)10(13)4-8/h2-4,6-7,13H,5H2,1H3
InChIKeyZOSDQCWVDJMLKI-UHFFFAOYSA-N
XLogP2.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-4-ethylphenyl)propanal
CID 134639349
2-[4-(chloromethyl)-3-fluorophenyl]propanal
CID 134639738
2-ethyl-5-propan-2-ylphenol
CID 45096246
2-(4-bromophenyl)propanal;ethane-1,2-diol
CID 175448284
2-(4-amino-3-methylphenyl)propanal
CID 88582796
(2R)-2-(4-bromophenyl)propanal
CID 39243198
2-(3-fluoro-4-sulfanylphenyl)propanal
CID 134639403
2-[4-(4-bromo-2-fluorophenyl)-3-fluorophenyl]propanal
CID 21406740
2-[3-(bromomethyl)-5-ethylphenyl]propanal
CID 134639779
2-(3-fluorophenyl)propanal
CID 20610109
2-[2-(bromomethyl)-4-sulfanylphenyl]propanal
CID 134639361
2-bromo-2-(3,4-dihydroxyphenyl)acetaldehyde
CID 90134025

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-3-hydroxyphenyl]propanal?
The IUPAC name of 2-[4-(bromomethyl)-3-hydroxyphenyl]propanal (CID 134639958) is 2-[4-(bromomethyl)-3-hydroxyphenyl]propanal.
What is the SMILES notation for 2-[4-(bromomethyl)-3-hydroxyphenyl]propanal?
The canonical SMILES for 2-[4-(bromomethyl)-3-hydroxyphenyl]propanal is CC(C=O)c1ccc(CBr)c(O)c1.
What is the InChIKey of 2-[4-(bromomethyl)-3-hydroxyphenyl]propanal?
The InChIKey is ZOSDQCWVDJMLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-7(6-12)8-2-3-9(5-11)10(13)4-8/h2-4,6-7,13H,5H2,1H3.
What are the key properties of 2-[4-(bromomethyl)-3-hydroxyphenyl]propanal?
2-[4-(bromomethyl)-3-hydroxyphenyl]propanal has a molecular weight of 243.10 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-3-hydroxyphenyl]propanal is sourced from PubChem (CID 134639958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).