3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde

C11H13BrO3 — CID 171891629

IUPAC3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde
SMILESO=Cc1cccc(C(O)C(O)CCBr)c1
InChIInChI=1S/C11H13BrO3/c12-5-4-10(14)11(15)9-3-1-2-8(6-9)7-13/h1-3,6-7,10-11,14-15H,4-5H2
InChIKeyKWCYEWXTOVQOSN-UHFFFAOYSA-N
MW273.13 g/mol
LogP1.68
Rot. Bonds5

About 3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde

3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde (PubChem CID 171891629) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde.

Molecular Properties

Compound Name3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde
PubChem CID171891629
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde
SMILESO=Cc1cccc(C(O)C(O)CCBr)c1
InChIInChI=1S/C11H13BrO3/c12-5-4-10(14)11(15)9-3-1-2-8(6-9)7-13/h1-3,6-7,10-11,14-15H,4-5H2
InChIKeyKWCYEWXTOVQOSN-UHFFFAOYSA-N
XLogP1.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Hydroxymethyl)benzaldehyde
CID 13131455
1-[3-(Hydroxymethyl)phenyl]ethan-1-one
CID 14995218
3-(1-Hydroxyethyl)benzophenone
CID 13102751
(1R)-(3-acetophenyl)-1,2-ethanediol
CID 59296755
3-[(2R)-2-Carboxy-2-hydroxyethyl]benzoic acid
CID 83441868
4-(1-Hydroxyethyl)benzaldehyde
CID 556220
(1R)-(3-formylphenyl)-1,2-ethanediol
CID 71665843
(1S)-(4-Acetylphenyl)-1,2-ethanediol
CID 129411969
3-(Hydroxymethyl)benzophenone
CID 12783739
Benzaldehyde, 4-(hydroxyphenylmethyl)-
CID 11806006
3-((1R)-1-hydroxyethyl)benzaldehyde
CID 102041342
1-[3-Ethyl-5-(hydroxymethyl)phenyl]ethan-1-one
CID 165747746

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde?
The IUPAC name of 3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde (CID 171891629) is 3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde.
What is the SMILES notation for 3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde?
The canonical SMILES for 3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde is O=Cc1cccc(C(O)C(O)CCBr)c1.
What is the InChIKey of 3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde?
The InChIKey is KWCYEWXTOVQOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c12-5-4-10(14)11(15)9-3-1-2-8(6-9)7-13/h1-3,6-7,10-11,14-15H,4-5H2.
What are the key properties of 3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde?
3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde has a molecular weight of 273.13 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde is sourced from PubChem (CID 171891629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).