5-(3-bromo-1,2-dihydroxypropyl)-2-chlorobenzaldehyde

C10H10BrClO3 — CID 171859881

IUPAC5-(3-bromo-1,2-dihydroxypropyl)-2-chlorobenzaldehyde
SMILESO=Cc1cc(C(O)C(O)CBr)ccc1Cl
InChIInChI=1S/C10H10BrClO3/c11-4-9(14)10(15)6-1-2-8(12)7(3-6)5-13/h1-3,5,9-10,14-15H,4H2
InChIKeyIYGBELLCDKWBJV-UHFFFAOYSA-N
MW293.54 g/mol
LogP1.94
Rot. Bonds4

About 5-(3-bromo-1,2-dihydroxypropyl)-2-chlorobenzaldehyde

5-(3-bromo-1,2-dihydroxypropyl)-2-chlorobenzaldehyde (PubChem CID 171859881) has the molecular formula C10H10BrClO3 and a molecular weight of 293.54 g/mol. Its IUPAC name is 5-(3-bromo-1,2-dihydroxypropyl)-2-chlorobenzaldehyde.

Molecular Properties

Compound Name5-(3-bromo-1,2-dihydroxypropyl)-2-chlorobenzaldehyde
PubChem CID171859881
Molecular FormulaC10H10BrClO3
Molecular Weight293.54 g/mol
Exact Mass291.95
IUPAC Name5-(3-bromo-1,2-dihydroxypropyl)-2-chlorobenzaldehyde
SMILESO=Cc1cc(C(O)C(O)CBr)ccc1Cl
InChIInChI=1S/C10H10BrClO3/c11-4-9(14)10(15)6-1-2-8(12)7(3-6)5-13/h1-3,5,9-10,14-15H,4H2
InChIKeyIYGBELLCDKWBJV-UHFFFAOYSA-N
XLogP1.94
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.54
LogP ≤ 51.94
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

2-chloro-5-(1,2,3-trihydroxypropyl)benzaldehyde
CID 170817757
4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde
CID 171859899
3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol
CID 171861069
benzyl N-[3-(4-chloro-3-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855821
5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
CID 171860282
2-chloro-5-propan-2-ylbenzaldehyde;methanamine
CID 168894459
5-(3-chloro-1,2-dihydroxypropyl)-2-nitrobenzaldehyde
CID 171862741
3-bromo-1-(4-chloroquinolin-7-yl)propane-1,2-diol
CID 171860751
4-(3-chloro-1,2-dihydroxypropyl)-2-methylbenzaldehyde
CID 171861974
4-(4-azido-1,2-dihydroxybutyl)-2-chlorobenzaldehyde
CID 171879380
3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol
CID 171860481
4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171893096

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-1,2-dihydroxypropyl)-2-chlorobenzaldehyde?
The IUPAC name of 5-(3-bromo-1,2-dihydroxypropyl)-2-chlorobenzaldehyde (CID 171859881) is 5-(3-bromo-1,2-dihydroxypropyl)-2-chlorobenzaldehyde.
What is the SMILES notation for 5-(3-bromo-1,2-dihydroxypropyl)-2-chlorobenzaldehyde?
The canonical SMILES for 5-(3-bromo-1,2-dihydroxypropyl)-2-chlorobenzaldehyde is O=Cc1cc(C(O)C(O)CBr)ccc1Cl.
What is the InChIKey of 5-(3-bromo-1,2-dihydroxypropyl)-2-chlorobenzaldehyde?
The InChIKey is IYGBELLCDKWBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO3/c11-4-9(14)10(15)6-1-2-8(12)7(3-6)5-13/h1-3,5,9-10,14-15H,4H2.
What are the key properties of 5-(3-bromo-1,2-dihydroxypropyl)-2-chlorobenzaldehyde?
5-(3-bromo-1,2-dihydroxypropyl)-2-chlorobenzaldehyde has a molecular weight of 293.54 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-1,2-dihydroxypropyl)-2-chlorobenzaldehyde is sourced from PubChem (CID 171859881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).