5,6-dichloro-4-(4-fluoro-2-methylanilino)pyridine-3-carboxylic acid

C13H9Cl2FN2O2 — CID 118412477

IUPAC5,6-dichloro-4-(4-fluoro-2-methylanilino)pyridine-3-carboxylic acid
SMILESCc1cc(F)ccc1Nc1c(C(=O)O)cnc(Cl)c1Cl
InChIInChI=1S/C13H9Cl2FN2O2/c1-6-4-7(16)2-3-9(6)18-11-8(13(19)20)5-17-12(15)10(11)14/h2-5H,1H3,(H,17,18)(H,19,20)
InChIKeyOEOZUDWYTFTJED-UHFFFAOYSA-N
MW315.13 g/mol
LogP4.28
Rot. Bonds3

About 5,6-dichloro-4-(4-fluoro-2-methylanilino)pyridine-3-carboxylic acid

5,6-dichloro-4-(4-fluoro-2-methylanilino)pyridine-3-carboxylic acid (PubChem CID 118412477) has the molecular formula C13H9Cl2FN2O2 and a molecular weight of 315.13 g/mol. Its IUPAC name is 5,6-dichloro-4-(4-fluoro-2-methylanilino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5,6-dichloro-4-(4-fluoro-2-methylanilino)pyridine-3-carboxylic acid
PubChem CID118412477
Molecular FormulaC13H9Cl2FN2O2
Molecular Weight315.13 g/mol
Exact Mass314.00
IUPAC Name5,6-dichloro-4-(4-fluoro-2-methylanilino)pyridine-3-carboxylic acid
SMILESCc1cc(F)ccc1Nc1c(C(=O)O)cnc(Cl)c1Cl
InChIInChI=1S/C13H9Cl2FN2O2/c1-6-4-7(16)2-3-9(6)18-11-8(13(19)20)5-17-12(15)10(11)14/h2-5H,1H3,(H,17,18)(H,19,20)
InChIKeyOEOZUDWYTFTJED-UHFFFAOYSA-N
XLogP4.28
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-4-(4-fluoro-2-methylanilino)pyridine-3-carboxylic acid?
The IUPAC name of 5,6-dichloro-4-(4-fluoro-2-methylanilino)pyridine-3-carboxylic acid (CID 118412477) is 5,6-dichloro-4-(4-fluoro-2-methylanilino)pyridine-3-carboxylic acid.
What is the SMILES notation for 5,6-dichloro-4-(4-fluoro-2-methylanilino)pyridine-3-carboxylic acid?
The canonical SMILES for 5,6-dichloro-4-(4-fluoro-2-methylanilino)pyridine-3-carboxylic acid is Cc1cc(F)ccc1Nc1c(C(=O)O)cnc(Cl)c1Cl.
What is the InChIKey of 5,6-dichloro-4-(4-fluoro-2-methylanilino)pyridine-3-carboxylic acid?
The InChIKey is OEOZUDWYTFTJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FN2O2/c1-6-4-7(16)2-3-9(6)18-11-8(13(19)20)5-17-12(15)10(11)14/h2-5H,1H3,(H,17,18)(H,19,20).
What are the key properties of 5,6-dichloro-4-(4-fluoro-2-methylanilino)pyridine-3-carboxylic acid?
5,6-dichloro-4-(4-fluoro-2-methylanilino)pyridine-3-carboxylic acid has a molecular weight of 315.13 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-4-(4-fluoro-2-methylanilino)pyridine-3-carboxylic acid is sourced from PubChem (CID 118412477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).