3,5,6-trichloro-4-[(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxylic acid

C13H7Cl3N2O4 — CID 3346463

IUPAC3,5,6-trichloro-4-[(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(Cl)c(Cl)c(/N=C/c2ccc(O)cc2O)c1Cl
InChIInChI=1S/C13H7Cl3N2O4/c14-8-10(9(15)12(16)18-11(8)13(21)22)17-4-5-1-2-6(19)3-7(5)20/h1-4,19-20H,(H,21,22)/b17-4+
InChIKeyRGJYKDIZPMUTCB-HAVNEIBRSA-N
MW361.57 g/mol
LogP3.90
Rot. Bonds3

About 3,5,6-trichloro-4-[(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxylic acid

3,5,6-trichloro-4-[(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxylic acid (PubChem CID 3346463) has the molecular formula C13H7Cl3N2O4 and a molecular weight of 361.57 g/mol. Its IUPAC name is 3,5,6-trichloro-4-[(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3,5,6-trichloro-4-[(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxylic acid
PubChem CID3346463
Molecular FormulaC13H7Cl3N2O4
Molecular Weight361.57 g/mol
Exact Mass359.95
IUPAC Name3,5,6-trichloro-4-[(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(Cl)c(Cl)c(/N=C/c2ccc(O)cc2O)c1Cl
InChIInChI=1S/C13H7Cl3N2O4/c14-8-10(9(15)12(16)18-11(8)13(21)22)17-4-5-1-2-6(19)3-7(5)20/h1-4,19-20H,(H,21,22)/b17-4+
InChIKeyRGJYKDIZPMUTCB-HAVNEIBRSA-N
XLogP3.90
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trichloro-4-[(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxylic acid?
The IUPAC name of 3,5,6-trichloro-4-[(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxylic acid (CID 3346463) is 3,5,6-trichloro-4-[(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 3,5,6-trichloro-4-[(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxylic acid?
The canonical SMILES for 3,5,6-trichloro-4-[(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxylic acid is O=C(O)c1nc(Cl)c(Cl)c(/N=C/c2ccc(O)cc2O)c1Cl.
What is the InChIKey of 3,5,6-trichloro-4-[(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxylic acid?
The InChIKey is RGJYKDIZPMUTCB-HAVNEIBRSA-N. The full InChI is InChI=1S/C13H7Cl3N2O4/c14-8-10(9(15)12(16)18-11(8)13(21)22)17-4-5-1-2-6(19)3-7(5)20/h1-4,19-20H,(H,21,22)/b17-4+.
What are the key properties of 3,5,6-trichloro-4-[(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxylic acid?
3,5,6-trichloro-4-[(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxylic acid has a molecular weight of 361.57 g/mol, XLogP of 3.90, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trichloro-4-[(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 3346463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).