5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde

C11H11BrO4 — CID 171860282

IUPAC5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
SMILESO=Cc1cc(C=O)cc(C(O)C(O)CBr)c1
InChIInChI=1S/C11H11BrO4/c12-4-10(15)11(16)9-2-7(5-13)1-8(3-9)6-14/h1-3,5-6,10-11,15-16H,4H2
InChIKeyBZATUVWRYSQMCU-UHFFFAOYSA-N
MW287.11 g/mol
LogP1.10
Rot. Bonds5

About 5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde

5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde (PubChem CID 171860282) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
PubChem CID171860282
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
SMILESO=Cc1cc(C=O)cc(C(O)C(O)CBr)c1
InChIInChI=1S/C11H11BrO4/c12-4-10(15)11(16)9-2-7(5-13)1-8(3-9)6-14/h1-3,5-6,10-11,15-16H,4H2
InChIKeyBZATUVWRYSQMCU-UHFFFAOYSA-N
XLogP1.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde 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

4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid
CID 171877975
5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
CID 170826321
3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde
CID 171891629
3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzaldehyde
CID 170827955
5-(3-bromo-1,2-dihydroxypropyl)-2-chlorobenzaldehyde
CID 171859881
4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde
CID 171859899
3-(3-bromo-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 171861146
3-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzaldehyde
CID 171881176
4-(3-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877613
3-bromo-1-(4-chloro-3,5-dimethylphenyl)propane-1,2-diol
CID 171859812
4-(3-formylphenyl)-3,4-dihydroxybutanamide
CID 171898794
5-(1,2,3-trihydroxypropyl)pyridine-3-carbaldehyde
CID 170817631

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde?
The IUPAC name of 5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde (CID 171860282) is 5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde.
What is the SMILES notation for 5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde?
The canonical SMILES for 5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde is O=Cc1cc(C=O)cc(C(O)C(O)CBr)c1.
What is the InChIKey of 5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde?
The InChIKey is BZATUVWRYSQMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c12-4-10(15)11(16)9-2-7(5-13)1-8(3-9)6-14/h1-3,5-6,10-11,15-16H,4H2.
What are the key properties of 5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde?
5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde has a molecular weight of 287.11 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde is sourced from PubChem (CID 171860282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).