4-chloro-1-[5-(hydroxymethyl)-3-pyridinyl]butane-1,2-diol

C10H14ClNO3 — CID 171893571

IUPAC4-chloro-1-[5-(hydroxymethyl)-3-pyridinyl]butane-1,2-diol
SMILESOCc1cncc(C(O)C(O)CCCl)c1
InChIInChI=1S/C10H14ClNO3/c11-2-1-9(14)10(15)8-3-7(6-13)4-12-5-8/h3-5,9-10,13-15H,1-2,6H2
InChIKeyVADJRVMROIVFPQ-UHFFFAOYSA-N
MW231.68 g/mol
LogP0.60
Rot. Bonds5

About 4-chloro-1-[5-(hydroxymethyl)-3-pyridinyl]butane-1,2-diol

4-chloro-1-[5-(hydroxymethyl)-3-pyridinyl]butane-1,2-diol (PubChem CID 171893571) has the molecular formula C10H14ClNO3 and a molecular weight of 231.68 g/mol. Its IUPAC name is 4-chloro-1-[5-(hydroxymethyl)-3-pyridinyl]butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-[5-(hydroxymethyl)-3-pyridinyl]butane-1,2-diol
PubChem CID171893571
Molecular FormulaC10H14ClNO3
Molecular Weight231.68 g/mol
Exact Mass231.07
IUPAC Name4-chloro-1-[5-(hydroxymethyl)-3-pyridinyl]butane-1,2-diol
SMILESOCc1cncc(C(O)C(O)CCCl)c1
InChIInChI=1S/C10H14ClNO3/c11-2-1-9(14)10(15)8-3-7(6-13)4-12-5-8/h3-5,9-10,13-15H,1-2,6H2
InChIKeyVADJRVMROIVFPQ-UHFFFAOYSA-N
XLogP0.60
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-pyrimidin-5-ylbutane-1,2-diol
CID 171893201
5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carbaldehyde
CID 171893570
methyl 3,4-dihydroxy-4-[5-(hydroxymethyl)-3-pyridinyl]butanoate
CID 171895362
4-bromo-1-(5-chloro-3-pyridinyl)butane-1,2-diol
CID 171891473
4-chloro-1-(2-methylpyrimidin-5-yl)butane-1,2-diol
CID 171893246
4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol
CID 171893737
4-chloro-1-[5-(hydroxymethyl)thiophen-3-yl]butane-1,2-diol
CID 171893230
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
1-pyrimidin-5-ylbutane-1,2,4-triol
CID 171871701
5-(4-chloro-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile
CID 171893773

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[5-(hydroxymethyl)-3-pyridinyl]butane-1,2-diol?
The IUPAC name of 4-chloro-1-[5-(hydroxymethyl)-3-pyridinyl]butane-1,2-diol (CID 171893571) is 4-chloro-1-[5-(hydroxymethyl)-3-pyridinyl]butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-[5-(hydroxymethyl)-3-pyridinyl]butane-1,2-diol?
The canonical SMILES for 4-chloro-1-[5-(hydroxymethyl)-3-pyridinyl]butane-1,2-diol is OCc1cncc(C(O)C(O)CCCl)c1.
What is the InChIKey of 4-chloro-1-[5-(hydroxymethyl)-3-pyridinyl]butane-1,2-diol?
The InChIKey is VADJRVMROIVFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO3/c11-2-1-9(14)10(15)8-3-7(6-13)4-12-5-8/h3-5,9-10,13-15H,1-2,6H2.
What are the key properties of 4-chloro-1-[5-(hydroxymethyl)-3-pyridinyl]butane-1,2-diol?
4-chloro-1-[5-(hydroxymethyl)-3-pyridinyl]butane-1,2-diol has a molecular weight of 231.68 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[5-(hydroxymethyl)-3-pyridinyl]butane-1,2-diol is sourced from PubChem (CID 171893571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).