4-chloro-1-(6-chloro-3-pyridinyl)butane-1,2-diol

C9H11Cl2NO2 — CID 171893265

IUPAC4-chloro-1-(6-chloro-3-pyridinyl)butane-1,2-diol
SMILESOC(CCCl)C(O)c1ccc(Cl)nc1
InChIInChI=1S/C9H11Cl2NO2/c10-4-3-7(13)9(14)6-1-2-8(11)12-5-6/h1-2,5,7,9,13-14H,3-4H2
InChIKeySQWQQXFIJMJRQF-UHFFFAOYSA-N
MW236.10 g/mol
LogP1.76
Rot. Bonds4

About 4-chloro-1-(6-chloro-3-pyridinyl)butane-1,2-diol

4-chloro-1-(6-chloro-3-pyridinyl)butane-1,2-diol (PubChem CID 171893265) has the molecular formula C9H11Cl2NO2 and a molecular weight of 236.10 g/mol. Its IUPAC name is 4-chloro-1-(6-chloro-3-pyridinyl)butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-(6-chloro-3-pyridinyl)butane-1,2-diol
PubChem CID171893265
Molecular FormulaC9H11Cl2NO2
Molecular Weight236.10 g/mol
Exact Mass235.02
IUPAC Name4-chloro-1-(6-chloro-3-pyridinyl)butane-1,2-diol
SMILESOC(CCCl)C(O)c1ccc(Cl)nc1
InChIInChI=1S/C9H11Cl2NO2/c10-4-3-7(13)9(14)6-1-2-8(11)12-5-6/h1-2,5,7,9,13-14H,3-4H2
InChIKeySQWQQXFIJMJRQF-UHFFFAOYSA-N
XLogP1.76
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.10
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-(6-chloro-3-pyridinyl)butane-1,2-diol
CID 171880722
3-amino-1-(6-chloro-3-pyridinyl)propane-1,2-diol
CID 170827531
4-chloro-1-(2-methylpyrimidin-5-yl)butane-1,2-diol
CID 171893246
4-chloro-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butane-1,2-diol
CID 171894727
1-(6-chloro-3-pyridinyl)-2,2-difluoroethanol
CID 131509867
4-chloro-1-pyrimidin-5-ylbutane-1,2-diol
CID 171893201
3-(6-chloro-3-pyridinyl)-2,3-dihydroxypropanoic acid
CID 170823447
4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171891448
6-chloro-2-(6-chloro-3-pyridinyl)hexanoic acid
CID 58110161
2-chloro-5-pentan-3-ylpyridine
CID 134459618
4-chloro-1-[4-(difluoromethoxy)phenyl]butane-1,2-diol
CID 171894158
methyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171894463

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(6-chloro-3-pyridinyl)butane-1,2-diol?
The IUPAC name of 4-chloro-1-(6-chloro-3-pyridinyl)butane-1,2-diol (CID 171893265) is 4-chloro-1-(6-chloro-3-pyridinyl)butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-(6-chloro-3-pyridinyl)butane-1,2-diol?
The canonical SMILES for 4-chloro-1-(6-chloro-3-pyridinyl)butane-1,2-diol is OC(CCCl)C(O)c1ccc(Cl)nc1.
What is the InChIKey of 4-chloro-1-(6-chloro-3-pyridinyl)butane-1,2-diol?
The InChIKey is SQWQQXFIJMJRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2NO2/c10-4-3-7(13)9(14)6-1-2-8(11)12-5-6/h1-2,5,7,9,13-14H,3-4H2.
What are the key properties of 4-chloro-1-(6-chloro-3-pyridinyl)butane-1,2-diol?
4-chloro-1-(6-chloro-3-pyridinyl)butane-1,2-diol has a molecular weight of 236.10 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(6-chloro-3-pyridinyl)butane-1,2-diol is sourced from PubChem (CID 171893265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).