5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid;5-chloro-3-methylpyridine-2-carboxylic acid

C14H12Cl2N2O4 — CID 160566787

IUPAC5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid;5-chloro-3-methylpyridine-2-carboxylic acid
SMILESCc1cc(Cl)cnc1C(=O)O.[2H]c1nc(C(=O)O)c(C([2H])([2H])[2H])c([2H])c1Cl
InChIInChI=1S/2C7H6ClNO2/c2*1-4-2-5(8)3-9-6(4)7(10)11/h2*2-3H,1H3,(H,10,11)/i1D3,2D,3D;
InChIKeyRAAGCPKXHRLHPI-PEQKBMMTSA-N
MW348.20 g/mol
LogP3.48
Rot. Bonds3

About 5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid;5-chloro-3-methylpyridine-2-carboxylic acid

5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid;5-chloro-3-methylpyridine-2-carboxylic acid (PubChem CID 160566787) has the molecular formula C14H12Cl2N2O4 and a molecular weight of 348.20 g/mol. Its IUPAC name is 5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid;5-chloro-3-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid;5-chloro-3-methylpyridine-2-carboxylic acid
PubChem CID160566787
Molecular FormulaC14H12Cl2N2O4
Molecular Weight348.20 g/mol
Exact Mass347.05
IUPAC Name5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid;5-chloro-3-methylpyridine-2-carboxylic acid
SMILESCc1cc(Cl)cnc1C(=O)O.[2H]c1nc(C(=O)O)c(C([2H])([2H])[2H])c([2H])c1Cl
InChIInChI=1S/2C7H6ClNO2/c2*1-4-2-5(8)3-9-6(4)7(10)11/h2*2-3H,1H3,(H,10,11)/i1D3,2D,3D;
InChIKeyRAAGCPKXHRLHPI-PEQKBMMTSA-N
XLogP3.48
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid;5-chloro-3-methylpyridine-2-carboxylic acid?
The IUPAC name of 5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid;5-chloro-3-methylpyridine-2-carboxylic acid (CID 160566787) is 5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid;5-chloro-3-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid;5-chloro-3-methylpyridine-2-carboxylic acid?
The canonical SMILES for 5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid;5-chloro-3-methylpyridine-2-carboxylic acid is Cc1cc(Cl)cnc1C(=O)O.[2H]c1nc(C(=O)O)c(C([2H])([2H])[2H])c([2H])c1Cl.
What is the InChIKey of 5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid;5-chloro-3-methylpyridine-2-carboxylic acid?
The InChIKey is RAAGCPKXHRLHPI-PEQKBMMTSA-N. The full InChI is InChI=1S/2C7H6ClNO2/c2*1-4-2-5(8)3-9-6(4)7(10)11/h2*2-3H,1H3,(H,10,11)/i1D3,2D,3D;.
What are the key properties of 5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid;5-chloro-3-methylpyridine-2-carboxylic acid?
5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid;5-chloro-3-methylpyridine-2-carboxylic acid has a molecular weight of 348.20 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid;5-chloro-3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 160566787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).