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

C7H6ClNO2 — CID 87096422

IUPAC5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid
SMILES[2H]c1nc(C(=O)O)c(C([2H])([2H])[2H])c([2H])c1Cl
InChIInChI=1S/C7H6ClNO2/c1-4-2-5(8)3-9-6(4)7(10)11/h2-3H,1H3,(H,10,11)/i1D3,2D,3D
InChIKeyQQNDJNHLMAFNJI-RHIBPKLGSA-N
MW176.61 g/mol
LogP1.74
Rot. Bonds2

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

5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid (PubChem CID 87096422) has the molecular formula C7H6ClNO2 and a molecular weight of 176.61 g/mol. Its IUPAC name is 5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid
PubChem CID87096422
Molecular FormulaC7H6ClNO2
Molecular Weight176.61 g/mol
Exact Mass176.04
IUPAC Name5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid
SMILES[2H]c1nc(C(=O)O)c(C([2H])([2H])[2H])c([2H])c1Cl
InChIInChI=1S/C7H6ClNO2/c1-4-2-5(8)3-9-6(4)7(10)11/h2-3H,1H3,(H,10,11)/i1D3,2D,3D
InChIKeyQQNDJNHLMAFNJI-RHIBPKLGSA-N
XLogP1.74
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.61
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid;5-chloro-3-methylpyridine-2-carboxylic acid
CID 160566787
2-chloro-6-(trideuteriomethyl)benzoic acid
CID 130431647
4-chloro-3-methylpyridine-2-carboxylic acid;ethane
CID 143215962
3,5-dimethylpyridine-2-carboxylic acid
CID 15426890
1-(trideuteriomethyl)-1,2,4-triazole-3-carboxylic acid
CID 175993030
7-chloro-5-methylisoquinoline-1-carboxylic acid
CID 125426657
3,4-dichloropyridine-2-carboxylic acid;hydrate
CID 141213155
6-chloro-3-(dimethylamino)pyrazine-2-carboxylic acid
CID 86037536
4-chloropyridine-2,3-dicarboxylic acid;zinc
CID 156700438
2,4-dichloro-5-methylpyridine-3-carboxylic acid
CID 174770663
4-chloropyridine-2,3-dicarboxylic acid;hydrate
CID 141172424
6-amino-3-chloropyrazine-2-carboxylic acid
CID 91873832

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid (CID 87096422) is 5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid is [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?
The InChIKey is QQNDJNHLMAFNJI-RHIBPKLGSA-N. The full InChI is InChI=1S/C7H6ClNO2/c1-4-2-5(8)3-9-6(4)7(10)11/h2-3H,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-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid has a molecular weight of 176.61 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 87096422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).