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

C11H16ClNO4 — CID 171894271

IUPAC4-chloro-1-(2,6-dimethoxy-3-pyridinyl)butane-1,2-diol
SMILESCOc1ccc(C(O)C(O)CCCl)c(OC)n1
InChIInChI=1S/C11H16ClNO4/c1-16-9-4-3-7(11(13-9)17-2)10(15)8(14)5-6-12/h3-4,8,10,14-15H,5-6H2,1-2H3
InChIKeyVYRHMCUDFIYABI-UHFFFAOYSA-N
MW261.70 g/mol
LogP1.12
Rot. Bonds6

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

4-chloro-1-(2,6-dimethoxy-3-pyridinyl)butane-1,2-diol (PubChem CID 171894271) has the molecular formula C11H16ClNO4 and a molecular weight of 261.70 g/mol. Its IUPAC name is 4-chloro-1-(2,6-dimethoxy-3-pyridinyl)butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-(2,6-dimethoxy-3-pyridinyl)butane-1,2-diol
PubChem CID171894271
Molecular FormulaC11H16ClNO4
Molecular Weight261.70 g/mol
Exact Mass261.08
IUPAC Name4-chloro-1-(2,6-dimethoxy-3-pyridinyl)butane-1,2-diol
SMILESCOc1ccc(C(O)C(O)CCCl)c(OC)n1
InChIInChI=1S/C11H16ClNO4/c1-16-9-4-3-7(11(13-9)17-2)10(15)8(14)5-6-12/h3-4,8,10,14-15H,5-6H2,1-2H3
InChIKeyVYRHMCUDFIYABI-UHFFFAOYSA-N
XLogP1.12
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.70
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dimethoxy-3-pyridinyl)butane-1,2,4-triol
CID 171872771
4-chloro-1-(2-methoxy-3-pyridinyl)butane-1,2-diol
CID 171893593
(2,6-dimethoxy-3-pyridinyl)methanediol
CID 134064056
3-(2,6-dimethoxy-3-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171870701
1-(6-methoxy-2-methyl-3-pyridinyl)butane-1,2,4-triol
CID 171872418
2-(4-chloro-1,2-dihydroxybutyl)-5-methoxybenzamide
CID 171894472
3-bromo-1-(6-methoxy-2-methyl-3-pyridinyl)propane-1,2-diol
CID 171860100
4-chloro-1-(6-methoxynaphthalen-2-yl)butane-1,2-diol
CID 171894610
1-(5-bromo-2-methylphenyl)-4-chlorobutane-1,2-diol
CID 171894867
1-(2-bromo-4-fluorophenyl)-4-chlorobutane-1,2-diol
CID 171894881
4-chloro-1-naphthalen-1-ylbutane-1,2-diol
CID 171893987
4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
CID 171893697

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2,6-dimethoxy-3-pyridinyl)butane-1,2-diol?
The IUPAC name of 4-chloro-1-(2,6-dimethoxy-3-pyridinyl)butane-1,2-diol (CID 171894271) is 4-chloro-1-(2,6-dimethoxy-3-pyridinyl)butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-(2,6-dimethoxy-3-pyridinyl)butane-1,2-diol?
The canonical SMILES for 4-chloro-1-(2,6-dimethoxy-3-pyridinyl)butane-1,2-diol is COc1ccc(C(O)C(O)CCCl)c(OC)n1.
What is the InChIKey of 4-chloro-1-(2,6-dimethoxy-3-pyridinyl)butane-1,2-diol?
The InChIKey is VYRHMCUDFIYABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO4/c1-16-9-4-3-7(11(13-9)17-2)10(15)8(14)5-6-12/h3-4,8,10,14-15H,5-6H2,1-2H3.
What are the key properties of 4-chloro-1-(2,6-dimethoxy-3-pyridinyl)butane-1,2-diol?
4-chloro-1-(2,6-dimethoxy-3-pyridinyl)butane-1,2-diol has a molecular weight of 261.70 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,6-dimethoxy-3-pyridinyl)butane-1,2-diol is sourced from PubChem (CID 171894271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).