5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carbaldehyde

C10H12ClNO3 — CID 171893570

IUPAC5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carbaldehyde
SMILESO=Cc1cncc(C(O)C(O)CCCl)c1
InChIInChI=1S/C10H12ClNO3/c11-2-1-9(14)10(15)8-3-7(6-13)4-12-5-8/h3-6,9-10,14-15H,1-2H2
InChIKeyZLNZEEPOGULCET-UHFFFAOYSA-N
MW229.66 g/mol
LogP0.92
Rot. Bonds5

About 5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carbaldehyde

5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carbaldehyde (PubChem CID 171893570) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is 5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carbaldehyde
PubChem CID171893570
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carbaldehyde
SMILESO=Cc1cncc(C(O)C(O)CCCl)c1
InChIInChI=1S/C10H12ClNO3/c11-2-1-9(14)10(15)8-3-7(6-13)4-12-5-8/h3-6,9-10,14-15H,1-2H2
InChIKeyZLNZEEPOGULCET-UHFFFAOYSA-N
XLogP0.92
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 50.92
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'}

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Related Compounds

5-(1,2,3-trihydroxypropyl)pyridine-3-carbaldehyde
CID 170817631
4-chloro-1-[5-(hydroxymethyl)-3-pyridinyl]butane-1,2-diol
CID 171893571
4-chloro-1-pyrimidin-5-ylbutane-1,2-diol
CID 171893201
3-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethoxy)benzaldehyde
CID 171894742
5-(1-amino-2-hydroxyethyl)pyridine-3-carbaldehyde
CID 123368267
5-propan-2-ylpyridine-3-carbaldehyde;hydrochloride
CID 155943309
4-chloro-1-(2-methylpyrimidin-5-yl)butane-1,2-diol
CID 171893246
4-bromo-1-(5-chloro-3-pyridinyl)butane-1,2-diol
CID 171891473
3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde
CID 171891629
4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol
CID 171893381
5-(3-chloro-1,2-dihydroxypropyl)pyridine-3-carbonitrile
CID 171861687
4-chloro-1-(6-chloro-3-pyridinyl)butane-1,2-diol
CID 171893265

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carbaldehyde?
The IUPAC name of 5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carbaldehyde (CID 171893570) is 5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carbaldehyde.
What is the SMILES notation for 5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carbaldehyde?
The canonical SMILES for 5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carbaldehyde is O=Cc1cncc(C(O)C(O)CCCl)c1.
What is the InChIKey of 5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carbaldehyde?
The InChIKey is ZLNZEEPOGULCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c11-2-1-9(14)10(15)8-3-7(6-13)4-12-5-8/h3-6,9-10,14-15H,1-2H2.
What are the key properties of 5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carbaldehyde?
5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carbaldehyde has a molecular weight of 229.66 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carbaldehyde is sourced from PubChem (CID 171893570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).