2-[3-chloro-5-deuterio-2-(trideuteriomethyl)anilino]pyridine-3-carboxylic acid

C13H11ClN2O2 — CID 172990311

IUPAC2-[3-chloro-5-deuterio-2-(trideuteriomethyl)anilino]pyridine-3-carboxylic acid
SMILES[2H]c1cc(Cl)c(C([2H])([2H])[2H])c(Nc2ncccc2C(=O)O)c1
InChIInChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)/i1D3,2D
InChIKeyCLOMYZFHNHFSIQ-MZCSYVLQSA-N
MW266.72 g/mol
LogP3.49
Rot. Bonds4

About 2-[3-chloro-5-deuterio-2-(trideuteriomethyl)anilino]pyridine-3-carboxylic acid

2-[3-chloro-5-deuterio-2-(trideuteriomethyl)anilino]pyridine-3-carboxylic acid (PubChem CID 172990311) has the molecular formula C13H11ClN2O2 and a molecular weight of 266.72 g/mol. Its IUPAC name is 2-[3-chloro-5-deuterio-2-(trideuteriomethyl)anilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-chloro-5-deuterio-2-(trideuteriomethyl)anilino]pyridine-3-carboxylic acid
PubChem CID172990311
Molecular FormulaC13H11ClN2O2
Molecular Weight266.72 g/mol
Exact Mass266.08
IUPAC Name2-[3-chloro-5-deuterio-2-(trideuteriomethyl)anilino]pyridine-3-carboxylic acid
SMILES[2H]c1cc(Cl)c(C([2H])([2H])[2H])c(Nc2ncccc2C(=O)O)c1
InChIInChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)/i1D3,2D
InChIKeyCLOMYZFHNHFSIQ-MZCSYVLQSA-N
XLogP3.49
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid
CID 67783774
2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid;2,6-diaminohexanoic acid
CID 10047082
acetic acid;2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 175172290
2-(3,5-dichloro-2-nitroanilino)pyridine-3-carboxylic acid
CID 158494808
2-(3-chloro-2-methylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 66813719
[(E)-4-[2-(3-chloro-2-methylanilino)pyridine-3-carbonyl]oxybut-2-enyl] 2-(3-chloro-2-methylanilino)pyridine-3-carboxylate
CID 164931481
2-(2,4-dibromoanilino)pyridine-3-carboxylic acid
CID 63537003
2-[[4-chloro-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carboxylic acid
CID 170160495
2-(2,6-dichloro-4-pyridin-4-ylanilino)pyridine-3-carboxylic acid
CID 153457704
2-(benzhydrylamino)pyridine-3-carboxylic acid
CID 82341815
2-[(2-chloropyridine-3-carbonyl)amino]pyridine-3-carboxylic acid
CID 114036719
3-[(3-chloro-2-pyridinyl)amino]-2-(methoxymethoxy)benzoic acid
CID 67072116

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-deuterio-2-(trideuteriomethyl)anilino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-chloro-5-deuterio-2-(trideuteriomethyl)anilino]pyridine-3-carboxylic acid (CID 172990311) is 2-[3-chloro-5-deuterio-2-(trideuteriomethyl)anilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-chloro-5-deuterio-2-(trideuteriomethyl)anilino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-chloro-5-deuterio-2-(trideuteriomethyl)anilino]pyridine-3-carboxylic acid is [2H]c1cc(Cl)c(C([2H])([2H])[2H])c(Nc2ncccc2C(=O)O)c1.
What is the InChIKey of 2-[3-chloro-5-deuterio-2-(trideuteriomethyl)anilino]pyridine-3-carboxylic acid?
The InChIKey is CLOMYZFHNHFSIQ-MZCSYVLQSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)/i1D3,2D.
What are the key properties of 2-[3-chloro-5-deuterio-2-(trideuteriomethyl)anilino]pyridine-3-carboxylic acid?
2-[3-chloro-5-deuterio-2-(trideuteriomethyl)anilino]pyridine-3-carboxylic acid has a molecular weight of 266.72 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-deuterio-2-(trideuteriomethyl)anilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 172990311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).