5-bromo-3-butoxy-1-(2,3-dihydroxypropyl)-4-oxopyridine-2-carbaldehyde

C13H18BrNO5 — CID 88544389

IUPAC5-bromo-3-butoxy-1-(2,3-dihydroxypropyl)-4-oxopyridine-2-carbaldehyde
SMILESCCCCOc1c(C=O)n(CC(O)CO)cc(Br)c1=O
InChIInChI=1S/C13H18BrNO5/c1-2-3-4-20-13-11(8-17)15(5-9(18)7-16)6-10(14)12(13)19/h6,8-9,16,18H,2-5,7H2,1H3
InChIKeyJOGRQCGFFPFVGN-UHFFFAOYSA-N
MW348.19 g/mol
LogP0.96
Rot. Bonds8

About 5-bromo-3-butoxy-1-(2,3-dihydroxypropyl)-4-oxopyridine-2-carbaldehyde

5-bromo-3-butoxy-1-(2,3-dihydroxypropyl)-4-oxopyridine-2-carbaldehyde (PubChem CID 88544389) has the molecular formula C13H18BrNO5 and a molecular weight of 348.19 g/mol. Its IUPAC name is 5-bromo-3-butoxy-1-(2,3-dihydroxypropyl)-4-oxopyridine-2-carbaldehyde.

Molecular Properties

Compound Name5-bromo-3-butoxy-1-(2,3-dihydroxypropyl)-4-oxopyridine-2-carbaldehyde
PubChem CID88544389
Molecular FormulaC13H18BrNO5
Molecular Weight348.19 g/mol
Exact Mass347.04
IUPAC Name5-bromo-3-butoxy-1-(2,3-dihydroxypropyl)-4-oxopyridine-2-carbaldehyde
SMILESCCCCOc1c(C=O)n(CC(O)CO)cc(Br)c1=O
InChIInChI=1S/C13H18BrNO5/c1-2-3-4-20-13-11(8-17)15(5-9(18)7-16)6-10(14)12(13)19/h6,8-9,16,18H,2-5,7H2,1H3
InChIKeyJOGRQCGFFPFVGN-UHFFFAOYSA-N
XLogP0.96
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-butoxy-1-(2,3-dihydroxypropyl)-4-oxopyridine-2-carbaldehyde?
The IUPAC name of 5-bromo-3-butoxy-1-(2,3-dihydroxypropyl)-4-oxopyridine-2-carbaldehyde (CID 88544389) is 5-bromo-3-butoxy-1-(2,3-dihydroxypropyl)-4-oxopyridine-2-carbaldehyde.
What is the SMILES notation for 5-bromo-3-butoxy-1-(2,3-dihydroxypropyl)-4-oxopyridine-2-carbaldehyde?
The canonical SMILES for 5-bromo-3-butoxy-1-(2,3-dihydroxypropyl)-4-oxopyridine-2-carbaldehyde is CCCCOc1c(C=O)n(CC(O)CO)cc(Br)c1=O.
What is the InChIKey of 5-bromo-3-butoxy-1-(2,3-dihydroxypropyl)-4-oxopyridine-2-carbaldehyde?
The InChIKey is JOGRQCGFFPFVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO5/c1-2-3-4-20-13-11(8-17)15(5-9(18)7-16)6-10(14)12(13)19/h6,8-9,16,18H,2-5,7H2,1H3.
What are the key properties of 5-bromo-3-butoxy-1-(2,3-dihydroxypropyl)-4-oxopyridine-2-carbaldehyde?
5-bromo-3-butoxy-1-(2,3-dihydroxypropyl)-4-oxopyridine-2-carbaldehyde has a molecular weight of 348.19 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-butoxy-1-(2,3-dihydroxypropyl)-4-oxopyridine-2-carbaldehyde is sourced from PubChem (CID 88544389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).