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

C13H8Cl3N3O4 — CID 3427376

IUPAC3,5,6-trichloro-4-[2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(Cl)c(Cl)c(NN=Cc2cccc(O)c2O)c1Cl
InChIInChI=1S/C13H8Cl3N3O4/c14-7-9(8(15)12(16)18-10(7)13(22)23)19-17-4-5-2-1-3-6(20)11(5)21/h1-4,20-21H,(H,18,19)(H,22,23)
InChIKeyCYDWJBHYDMFZSM-UHFFFAOYSA-N
MW376.58 g/mol
LogP3.60
Rot. Bonds4

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

3,5,6-trichloro-4-[2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid (PubChem CID 3427376) has the molecular formula C13H8Cl3N3O4 and a molecular weight of 376.58 g/mol. Its IUPAC name is 3,5,6-trichloro-4-[2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3,5,6-trichloro-4-[2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid
PubChem CID3427376
Molecular FormulaC13H8Cl3N3O4
Molecular Weight376.58 g/mol
Exact Mass374.96
IUPAC Name3,5,6-trichloro-4-[2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(Cl)c(Cl)c(NN=Cc2cccc(O)c2O)c1Cl
InChIInChI=1S/C13H8Cl3N3O4/c14-7-9(8(15)12(16)18-10(7)13(22)23)19-17-4-5-2-1-3-6(20)11(5)21/h1-4,20-21H,(H,18,19)(H,22,23)
InChIKeyCYDWJBHYDMFZSM-UHFFFAOYSA-N
XLogP3.60
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.58
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid?
The IUPAC name of 3,5,6-trichloro-4-[2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid (CID 3427376) is 3,5,6-trichloro-4-[2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3,5,6-trichloro-4-[2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3,5,6-trichloro-4-[2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid is O=C(O)c1nc(Cl)c(Cl)c(NN=Cc2cccc(O)c2O)c1Cl.
What is the InChIKey of 3,5,6-trichloro-4-[2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid?
The InChIKey is CYDWJBHYDMFZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3N3O4/c14-7-9(8(15)12(16)18-10(7)13(22)23)19-17-4-5-2-1-3-6(20)11(5)21/h1-4,20-21H,(H,18,19)(H,22,23).
What are the key properties of 3,5,6-trichloro-4-[2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid?
3,5,6-trichloro-4-[2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid has a molecular weight of 376.58 g/mol, XLogP of 3.60, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trichloro-4-[2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 3427376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).