4-amino-3-chloro-5-fluoro-6-[4-(2-oxoethenyl)phenyl]pyridine-2-carboxylic acid

C14H8ClFN2O3 — CID 176525919

IUPAC4-amino-3-chloro-5-fluoro-6-[4-(2-oxoethenyl)phenyl]pyridine-2-carboxylic acid
SMILESNc1c(F)c(-c2ccc(C=C=O)cc2)nc(C(=O)O)c1Cl
InChIInChI=1S/C14H8ClFN2O3/c15-9-11(17)10(16)12(18-13(9)14(20)21)8-3-1-7(2-4-8)5-6-19/h1-5H,(H2,17,18)(H,20,21)
InChIKeyLDRMYLKDJHLGIH-UHFFFAOYSA-N
MW306.68 g/mol
LogP2.67
Rot. Bonds3

About 4-amino-3-chloro-5-fluoro-6-[4-(2-oxoethenyl)phenyl]pyridine-2-carboxylic acid

4-amino-3-chloro-5-fluoro-6-[4-(2-oxoethenyl)phenyl]pyridine-2-carboxylic acid (PubChem CID 176525919) has the molecular formula C14H8ClFN2O3 and a molecular weight of 306.68 g/mol. Its IUPAC name is 4-amino-3-chloro-5-fluoro-6-[4-(2-oxoethenyl)phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-3-chloro-5-fluoro-6-[4-(2-oxoethenyl)phenyl]pyridine-2-carboxylic acid
PubChem CID176525919
Molecular FormulaC14H8ClFN2O3
Molecular Weight306.68 g/mol
Exact Mass306.02
IUPAC Name4-amino-3-chloro-5-fluoro-6-[4-(2-oxoethenyl)phenyl]pyridine-2-carboxylic acid
SMILESNc1c(F)c(-c2ccc(C=C=O)cc2)nc(C(=O)O)c1Cl
InChIInChI=1S/C14H8ClFN2O3/c15-9-11(17)10(16)12(18-13(9)14(20)21)8-3-1-7(2-4-8)5-6-19/h1-5H,(H2,17,18)(H,20,21)
InChIKeyLDRMYLKDJHLGIH-UHFFFAOYSA-N
XLogP2.67
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.68
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-5-fluoro-6-[4-(2-oxoethenyl)phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-amino-3-chloro-5-fluoro-6-[4-(2-oxoethenyl)phenyl]pyridine-2-carboxylic acid (CID 176525919) is 4-amino-3-chloro-5-fluoro-6-[4-(2-oxoethenyl)phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-amino-3-chloro-5-fluoro-6-[4-(2-oxoethenyl)phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-amino-3-chloro-5-fluoro-6-[4-(2-oxoethenyl)phenyl]pyridine-2-carboxylic acid is Nc1c(F)c(-c2ccc(C=C=O)cc2)nc(C(=O)O)c1Cl.
What is the InChIKey of 4-amino-3-chloro-5-fluoro-6-[4-(2-oxoethenyl)phenyl]pyridine-2-carboxylic acid?
The InChIKey is LDRMYLKDJHLGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFN2O3/c15-9-11(17)10(16)12(18-13(9)14(20)21)8-3-1-7(2-4-8)5-6-19/h1-5H,(H2,17,18)(H,20,21).
What are the key properties of 4-amino-3-chloro-5-fluoro-6-[4-(2-oxoethenyl)phenyl]pyridine-2-carboxylic acid?
4-amino-3-chloro-5-fluoro-6-[4-(2-oxoethenyl)phenyl]pyridine-2-carboxylic acid has a molecular weight of 306.68 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-5-fluoro-6-[4-(2-oxoethenyl)phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 176525919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).