6-chloro-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-2-carboxylic acid

C11H12ClNO6 — CID 171866522

IUPAC6-chloro-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-2-carboxylic acid
SMILESCCOC(=O)C(O)C(O)c1ccc(Cl)nc1C(=O)O
InChIInChI=1S/C11H12ClNO6/c1-2-19-11(18)9(15)8(14)5-3-4-6(12)13-7(5)10(16)17/h3-4,8-9,14-15H,2H2,1H3,(H,16,17)
InChIKeyVKIPKOYUPQOMJS-UHFFFAOYSA-N
MW289.67 g/mol
LogP0.39
Rot. Bonds5

About 6-chloro-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-2-carboxylic acid

6-chloro-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-2-carboxylic acid (PubChem CID 171866522) has the molecular formula C11H12ClNO6 and a molecular weight of 289.67 g/mol. Its IUPAC name is 6-chloro-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-2-carboxylic acid
PubChem CID171866522
Molecular FormulaC11H12ClNO6
Molecular Weight289.67 g/mol
Exact Mass289.04
IUPAC Name6-chloro-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-2-carboxylic acid
SMILESCCOC(=O)C(O)C(O)c1ccc(Cl)nc1C(=O)O
InChIInChI=1S/C11H12ClNO6/c1-2-19-11(18)9(15)8(14)5-3-4-6(12)13-7(5)10(16)17/h3-4,8-9,14-15H,2H2,1H3,(H,16,17)
InChIKeyVKIPKOYUPQOMJS-UHFFFAOYSA-N
XLogP0.39
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.67
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-1,2-dihydroxypropyl)-6-chloropyridine-2-carboxylic acid
CID 170828444
ethyl 3-(3-amino-6-chloro-2-pyridinyl)-2,3-dihydroxypropanoate
CID 171865756
6-chloro-3-propan-2-ylpyridine-2-carboxylic acid
CID 84721154
6-chloro-3-(3-cyano-1,2-dihydroxypropyl)pyridine-2-carboxylic acid
CID 171901389
diethyl 2-(2,6-dichloro-3-pyridinyl)propanedioate
CID 153378550
4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-hydroxybenzoic acid
CID 171866460
3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid
CID 171867229
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
3-amino-6-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyrazine-2-carboxylic acid
CID 171866602
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
6-chloro-3-propylpyridine-2-carboxylic acid
CID 84721152
3,6-dichloropyridine-2-carboxylic acid;propan-2-amine
CID 174671655

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-2-carboxylic acid (CID 171866522) is 6-chloro-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-2-carboxylic acid is CCOC(=O)C(O)C(O)c1ccc(Cl)nc1C(=O)O.
What is the InChIKey of 6-chloro-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-2-carboxylic acid?
The InChIKey is VKIPKOYUPQOMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO6/c1-2-19-11(18)9(15)8(14)5-3-4-6(12)13-7(5)10(16)17/h3-4,8-9,14-15H,2H2,1H3,(H,16,17).
What are the key properties of 6-chloro-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-2-carboxylic acid?
6-chloro-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-2-carboxylic acid has a molecular weight of 289.67 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 171866522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).