3-(3-bromo-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde

C12H15BrO5 — CID 171861146

IUPAC3-(3-bromo-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(C(O)C(O)CBr)c1OC
InChIInChI=1S/C12H15BrO5/c1-17-10-4-7(6-14)3-8(12(10)18-2)11(16)9(15)5-13/h3-4,6,9,11,15-16H,5H2,1-2H3
InChIKeyYXZDEWXIQFYOIS-UHFFFAOYSA-N
MW319.15 g/mol
LogP1.31
Rot. Bonds6

About 3-(3-bromo-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde

3-(3-bromo-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde (PubChem CID 171861146) has the molecular formula C12H15BrO5 and a molecular weight of 319.15 g/mol. Its IUPAC name is 3-(3-bromo-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Name3-(3-bromo-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
PubChem CID171861146
Molecular FormulaC12H15BrO5
Molecular Weight319.15 g/mol
Exact Mass318.01
IUPAC Name3-(3-bromo-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(C(O)C(O)CBr)c1OC
InChIInChI=1S/C12H15BrO5/c1-17-10-4-7(6-14)3-8(12(10)18-2)11(16)9(15)5-13/h3-4,6,9,11,15-16H,5H2,1-2H3
InChIKeyYXZDEWXIQFYOIS-UHFFFAOYSA-N
XLogP1.31
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-amino-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 170829175
N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831222
3-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 170827185
3-[1-hydroxy-2-(methylamino)ethyl]-4,5-dimethoxybenzaldehyde
CID 117350635
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
benzyl N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857086
3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol
CID 171861224
5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
CID 171860282
3-ethyl-4,5-dimethoxybenzaldehyde
CID 88965998
3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol
CID 171859876
3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol
CID 171860275
3,4-dimethoxy-5-(methoxymethyl)benzaldehyde
CID 117275838

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde?
The IUPAC name of 3-(3-bromo-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde (CID 171861146) is 3-(3-bromo-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde.
What is the SMILES notation for 3-(3-bromo-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde?
The canonical SMILES for 3-(3-bromo-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde is COc1cc(C=O)cc(C(O)C(O)CBr)c1OC.
What is the InChIKey of 3-(3-bromo-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde?
The InChIKey is YXZDEWXIQFYOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO5/c1-17-10-4-7(6-14)3-8(12(10)18-2)11(16)9(15)5-13/h3-4,6,9,11,15-16H,5H2,1-2H3.
What are the key properties of 3-(3-bromo-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde?
3-(3-bromo-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde has a molecular weight of 319.15 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde is sourced from PubChem (CID 171861146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).