1-methyl-6-oxo-4-(2,3,4-trichloroanilino)pyridine-3-carboxylic acid

C13H9Cl3N2O3 — CID 11382446

IUPAC1-methyl-6-oxo-4-(2,3,4-trichloroanilino)pyridine-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(Nc2ccc(Cl)c(Cl)c2Cl)cc1=O
InChIInChI=1S/C13H9Cl3N2O3/c1-18-5-6(13(20)21)9(4-10(18)19)17-8-3-2-7(14)11(15)12(8)16/h2-5,17H,1H3,(H,20,21)
InChIKeyOQHUFXFRGQXMNA-UHFFFAOYSA-N
MW347.59 g/mol
LogP3.79
Rot. Bonds3

About 1-methyl-6-oxo-4-(2,3,4-trichloroanilino)pyridine-3-carboxylic acid

1-methyl-6-oxo-4-(2,3,4-trichloroanilino)pyridine-3-carboxylic acid (PubChem CID 11382446) has the molecular formula C13H9Cl3N2O3 and a molecular weight of 347.59 g/mol. Its IUPAC name is 1-methyl-6-oxo-4-(2,3,4-trichloroanilino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-6-oxo-4-(2,3,4-trichloroanilino)pyridine-3-carboxylic acid
PubChem CID11382446
Molecular FormulaC13H9Cl3N2O3
Molecular Weight347.59 g/mol
Exact Mass345.97
IUPAC Name1-methyl-6-oxo-4-(2,3,4-trichloroanilino)pyridine-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(Nc2ccc(Cl)c(Cl)c2Cl)cc1=O
InChIInChI=1S/C13H9Cl3N2O3/c1-18-5-6(13(20)21)9(4-10(18)19)17-8-3-2-7(14)11(15)12(8)16/h2-5,17H,1H3,(H,20,21)
InChIKeyOQHUFXFRGQXMNA-UHFFFAOYSA-N
XLogP3.79
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.59
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-oxo-4-(2,3,4-trichloroanilino)pyridine-3-carboxylic acid?
The IUPAC name of 1-methyl-6-oxo-4-(2,3,4-trichloroanilino)pyridine-3-carboxylic acid (CID 11382446) is 1-methyl-6-oxo-4-(2,3,4-trichloroanilino)pyridine-3-carboxylic acid.
What is the SMILES notation for 1-methyl-6-oxo-4-(2,3,4-trichloroanilino)pyridine-3-carboxylic acid?
The canonical SMILES for 1-methyl-6-oxo-4-(2,3,4-trichloroanilino)pyridine-3-carboxylic acid is Cn1cc(C(=O)O)c(Nc2ccc(Cl)c(Cl)c2Cl)cc1=O.
What is the InChIKey of 1-methyl-6-oxo-4-(2,3,4-trichloroanilino)pyridine-3-carboxylic acid?
The InChIKey is OQHUFXFRGQXMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N2O3/c1-18-5-6(13(20)21)9(4-10(18)19)17-8-3-2-7(14)11(15)12(8)16/h2-5,17H,1H3,(H,20,21).
What are the key properties of 1-methyl-6-oxo-4-(2,3,4-trichloroanilino)pyridine-3-carboxylic acid?
1-methyl-6-oxo-4-(2,3,4-trichloroanilino)pyridine-3-carboxylic acid has a molecular weight of 347.59 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-oxo-4-(2,3,4-trichloroanilino)pyridine-3-carboxylic acid is sourced from PubChem (CID 11382446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).