5-chloro-3-(trideuteriomethoxymethyl)pyridine-2-carboxylic acid

C16H16Cl2N2O6 — CID 158887870

IUPAC5-chloro-3-(trideuteriomethoxymethyl)pyridine-2-carboxylic acid
SMILES[2H]C([2H])([2H])OCc1cc(Cl)cnc1C(=O)O.[2H]C([2H])([2H])OCc1cc(Cl)cnc1C(=O)O
InChIInChI=1S/2C8H8ClNO3/c2*1-13-4-5-2-6(9)3-10-7(5)8(11)12/h2*2-3H,4H2,1H3,(H,11,12)/i2*1D3
InChIKeyJDVXEQTVMGQBGO-RVWRRERJSA-N
MW409.25 g/mol
LogP3.16
Rot. Bonds8

About 5-chloro-3-(trideuteriomethoxymethyl)pyridine-2-carboxylic acid

5-chloro-3-(trideuteriomethoxymethyl)pyridine-2-carboxylic acid (PubChem CID 158887870) has the molecular formula C16H16Cl2N2O6 and a molecular weight of 409.25 g/mol. Its IUPAC name is 5-chloro-3-(trideuteriomethoxymethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-(trideuteriomethoxymethyl)pyridine-2-carboxylic acid
PubChem CID158887870
Molecular FormulaC16H16Cl2N2O6
Molecular Weight409.25 g/mol
Exact Mass408.08
IUPAC Name5-chloro-3-(trideuteriomethoxymethyl)pyridine-2-carboxylic acid
SMILES[2H]C([2H])([2H])OCc1cc(Cl)cnc1C(=O)O.[2H]C([2H])([2H])OCc1cc(Cl)cnc1C(=O)O
InChIInChI=1S/2C8H8ClNO3/c2*1-13-4-5-2-6(9)3-10-7(5)8(11)12/h2*2-3H,4H2,1H3,(H,11,12)/i2*1D3
InChIKeyJDVXEQTVMGQBGO-RVWRRERJSA-N
XLogP3.16
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.25
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(trideuteriomethoxymethyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-chloro-3-(trideuteriomethoxymethyl)pyridine-2-carboxylic acid (CID 158887870) is 5-chloro-3-(trideuteriomethoxymethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-(trideuteriomethoxymethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-(trideuteriomethoxymethyl)pyridine-2-carboxylic acid is [2H]C([2H])([2H])OCc1cc(Cl)cnc1C(=O)O.[2H]C([2H])([2H])OCc1cc(Cl)cnc1C(=O)O.
What is the InChIKey of 5-chloro-3-(trideuteriomethoxymethyl)pyridine-2-carboxylic acid?
The InChIKey is JDVXEQTVMGQBGO-RVWRRERJSA-N. The full InChI is InChI=1S/2C8H8ClNO3/c2*1-13-4-5-2-6(9)3-10-7(5)8(11)12/h2*2-3H,4H2,1H3,(H,11,12)/i2*1D3.
What are the key properties of 5-chloro-3-(trideuteriomethoxymethyl)pyridine-2-carboxylic acid?
5-chloro-3-(trideuteriomethoxymethyl)pyridine-2-carboxylic acid has a molecular weight of 409.25 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(trideuteriomethoxymethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 158887870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).