3-bromo-4-(3-hydroxy-2-methylpropoxy)benzaldehyde

C11H13BrO3 — CID 115870724

IUPAC3-bromo-4-(3-hydroxy-2-methylpropoxy)benzaldehyde
SMILESCC(CO)COc1ccc(C=O)cc1Br
InChIInChI=1S/C11H13BrO3/c1-8(5-13)7-15-11-3-2-9(6-14)4-10(11)12/h2-4,6,8,13H,5,7H2,1H3
InChIKeyQBXBGZGKPCJTAG-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.27
Rot. Bonds5

About 3-bromo-4-(3-hydroxy-2-methylpropoxy)benzaldehyde

3-bromo-4-(3-hydroxy-2-methylpropoxy)benzaldehyde (PubChem CID 115870724) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 3-bromo-4-(3-hydroxy-2-methylpropoxy)benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-(3-hydroxy-2-methylpropoxy)benzaldehyde
PubChem CID115870724
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name3-bromo-4-(3-hydroxy-2-methylpropoxy)benzaldehyde
SMILESCC(CO)COc1ccc(C=O)cc1Br
InChIInChI=1S/C11H13BrO3/c1-8(5-13)7-15-11-3-2-9(6-14)4-10(11)12/h2-4,6,8,13H,5,7H2,1H3
InChIKeyQBXBGZGKPCJTAG-UHFFFAOYSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-4-(3-hydroxy-2-methylpropoxy)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-bromo-4-methoxyphenoxy)-2-methylpropan-1-ol
CID 104705248
3-bromo-4-(4-methylpentoxy)benzaldehyde
CID 83156913
3-bromo-4-propan-2-yloxybenzaldehyde
CID 3832843
3-bromo-4-prop-2-ynoxybenzaldehyde
CID 2161996
3-bromo-4-(2-methoxyethoxy)benzaldehyde
CID 60698673
2-(2-bromo-4-formylphenoxy)-N,N-dimethylacetamide
CID 60623792
3-bromo-4-(2-chloroprop-2-enoxy)benzaldehyde
CID 60644525
3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514041
(2-bromo-4-formylphenyl) butanoate
CID 87274525
3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzaldehyde
CID 2219754
3-(2,3-dihydroxypropoxy)-4-methoxybenzaldehyde
CID 82849933
3-(3-hydroxy-2-methylpropoxy)-6-methylpyridine-2-carbaldehyde
CID 115871044

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-hydroxy-2-methylpropoxy)benzaldehyde?
The IUPAC name of 3-bromo-4-(3-hydroxy-2-methylpropoxy)benzaldehyde (CID 115870724) is 3-bromo-4-(3-hydroxy-2-methylpropoxy)benzaldehyde.
What is the SMILES notation for 3-bromo-4-(3-hydroxy-2-methylpropoxy)benzaldehyde?
The canonical SMILES for 3-bromo-4-(3-hydroxy-2-methylpropoxy)benzaldehyde is CC(CO)COc1ccc(C=O)cc1Br.
What is the InChIKey of 3-bromo-4-(3-hydroxy-2-methylpropoxy)benzaldehyde?
The InChIKey is QBXBGZGKPCJTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-8(5-13)7-15-11-3-2-9(6-14)4-10(11)12/h2-4,6,8,13H,5,7H2,1H3.
What are the key properties of 3-bromo-4-(3-hydroxy-2-methylpropoxy)benzaldehyde?
3-bromo-4-(3-hydroxy-2-methylpropoxy)benzaldehyde has a molecular weight of 273.13 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-hydroxy-2-methylpropoxy)benzaldehyde is sourced from PubChem (CID 115870724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).