2-chloro-6-(methoxymethyl)pyridine-4-carboxylic acid;2-(methoxymethyl)-6-prop-2-enoxypyridine-4-carboxylic acid

C19H21ClN2O7 — CID 87707935

IUPAC2-chloro-6-(methoxymethyl)pyridine-4-carboxylic acid;2-(methoxymethyl)-6-prop-2-enoxypyridine-4-carboxylic acid
SMILESC=CCOc1cc(C(=O)O)cc(COC)n1.COCc1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C11H13NO4.C8H8ClNO3/c1-3-4-16-10-6-8(11(13)14)5-9(12-10)7-15-2;1-13-4-6-2-5(8(11)12)3-7(9)10-6/h3,5-6H,1,4,7H2,2H3,(H,13,14);2-3H,4H2,1H3,(H,11,12)
InChIKeyKEFKXWPTGBREOE-UHFFFAOYSA-N
MW424.84 g/mol
LogP3.07
Rot. Bonds9

About 2-chloro-6-(methoxymethyl)pyridine-4-carboxylic acid;2-(methoxymethyl)-6-prop-2-enoxypyridine-4-carboxylic acid

2-chloro-6-(methoxymethyl)pyridine-4-carboxylic acid;2-(methoxymethyl)-6-prop-2-enoxypyridine-4-carboxylic acid (PubChem CID 87707935) has the molecular formula C19H21ClN2O7 and a molecular weight of 424.84 g/mol. Its IUPAC name is 2-chloro-6-(methoxymethyl)pyridine-4-carboxylic acid;2-(methoxymethyl)-6-prop-2-enoxypyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-(methoxymethyl)pyridine-4-carboxylic acid;2-(methoxymethyl)-6-prop-2-enoxypyridine-4-carboxylic acid
PubChem CID87707935
Molecular FormulaC19H21ClN2O7
Molecular Weight424.84 g/mol
Exact Mass424.10
IUPAC Name2-chloro-6-(methoxymethyl)pyridine-4-carboxylic acid;2-(methoxymethyl)-6-prop-2-enoxypyridine-4-carboxylic acid
SMILESC=CCOc1cc(C(=O)O)cc(COC)n1.COCc1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C11H13NO4.C8H8ClNO3/c1-3-4-16-10-6-8(11(13)14)5-9(12-10)7-15-2;1-13-4-6-2-5(8(11)12)3-7(9)10-6/h3,5-6H,1,4,7H2,2H3,(H,13,14);2-3H,4H2,1H3,(H,11,12)
InChIKeyKEFKXWPTGBREOE-UHFFFAOYSA-N
XLogP3.07
TPSA128.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(methoxymethyl)pyridine-4-carboxylic acid;2-(methoxymethyl)-6-prop-2-enoxypyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-(methoxymethyl)pyridine-4-carboxylic acid;2-(methoxymethyl)-6-prop-2-enoxypyridine-4-carboxylic acid (CID 87707935) is 2-chloro-6-(methoxymethyl)pyridine-4-carboxylic acid;2-(methoxymethyl)-6-prop-2-enoxypyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-(methoxymethyl)pyridine-4-carboxylic acid;2-(methoxymethyl)-6-prop-2-enoxypyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-(methoxymethyl)pyridine-4-carboxylic acid;2-(methoxymethyl)-6-prop-2-enoxypyridine-4-carboxylic acid is C=CCOc1cc(C(=O)O)cc(COC)n1.COCc1cc(C(=O)O)cc(Cl)n1.
What is the InChIKey of 2-chloro-6-(methoxymethyl)pyridine-4-carboxylic acid;2-(methoxymethyl)-6-prop-2-enoxypyridine-4-carboxylic acid?
The InChIKey is KEFKXWPTGBREOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4.C8H8ClNO3/c1-3-4-16-10-6-8(11(13)14)5-9(12-10)7-15-2;1-13-4-6-2-5(8(11)12)3-7(9)10-6/h3,5-6H,1,4,7H2,2H3,(H,13,14);2-3H,4H2,1H3,(H,11,12).
What are the key properties of 2-chloro-6-(methoxymethyl)pyridine-4-carboxylic acid;2-(methoxymethyl)-6-prop-2-enoxypyridine-4-carboxylic acid?
2-chloro-6-(methoxymethyl)pyridine-4-carboxylic acid;2-(methoxymethyl)-6-prop-2-enoxypyridine-4-carboxylic acid has a molecular weight of 424.84 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(methoxymethyl)pyridine-4-carboxylic acid;2-(methoxymethyl)-6-prop-2-enoxypyridine-4-carboxylic acid is sourced from PubChem (CID 87707935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).