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

C13H6Cl5N3O2 — CID 21240957

IUPAC3,5,6-trichloro-4-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(Cl)c(Cl)c(N/N=C/c2ccc(Cl)cc2Cl)c1Cl
InChIInChI=1S/C13H6Cl5N3O2/c14-6-2-1-5(7(15)3-6)4-19-21-10-8(16)11(13(22)23)20-12(18)9(10)17/h1-4H,(H,20,21)(H,22,23)/b19-4+
InChIKeySOZBDGBZUUUJLA-RMOCHZDMSA-N
MW413.48 g/mol
LogP5.49
Rot. Bonds4

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

3,5,6-trichloro-4-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid (PubChem CID 21240957) has the molecular formula C13H6Cl5N3O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3,5,6-trichloro-4-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3,5,6-trichloro-4-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid
PubChem CID21240957
Molecular FormulaC13H6Cl5N3O2
Molecular Weight413.48 g/mol
Exact Mass410.89
IUPAC Name3,5,6-trichloro-4-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(Cl)c(Cl)c(N/N=C/c2ccc(Cl)cc2Cl)c1Cl
InChIInChI=1S/C13H6Cl5N3O2/c14-6-2-1-5(7(15)3-6)4-19-21-10-8(16)11(13(22)23)20-12(18)9(10)17/h1-4H,(H,20,21)(H,22,23)/b19-4+
InChIKeySOZBDGBZUUUJLA-RMOCHZDMSA-N
XLogP5.49
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5,6-trichloro-4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid
CID 135625911
2-chloro-5-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]benzoic acid
CID 6310893
[(2,4-dichlorophenyl)methylideneamino]carbamic acid
CID 70469242
3,5,6-trichloro-4-[(2E)-2-[1-(5-chloro-2-hydroxyphenyl)ethylidene]hydrazinyl]pyridine-2-carboxylic acid
CID 135582492
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]acetamide
CID 6162520
1-N,4-N-bis[(E)-(2,4-dichlorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 6894297
2-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-ol
CID 71600038
methyl 2-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-5-phenyl-1,3-thiazole-4-carboxylate
CID 3258589
4-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid
CID 25379440
acetic acid;N'-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]methanimidamide
CID 20849549
N-[(E)-(2,4-dichlorophenyl)methylideneamino]pyridine-2-carboxamide
CID 139068920
N-[(2,4-dichlorophenyl)methylideneamino]methanamine
CID 67650124

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trichloro-4-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid?
The IUPAC name of 3,5,6-trichloro-4-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid (CID 21240957) is 3,5,6-trichloro-4-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3,5,6-trichloro-4-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3,5,6-trichloro-4-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid is O=C(O)c1nc(Cl)c(Cl)c(N/N=C/c2ccc(Cl)cc2Cl)c1Cl.
What is the InChIKey of 3,5,6-trichloro-4-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid?
The InChIKey is SOZBDGBZUUUJLA-RMOCHZDMSA-N. The full InChI is InChI=1S/C13H6Cl5N3O2/c14-6-2-1-5(7(15)3-6)4-19-21-10-8(16)11(13(22)23)20-12(18)9(10)17/h1-4H,(H,20,21)(H,22,23)/b19-4+.
What are the key properties of 3,5,6-trichloro-4-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid?
3,5,6-trichloro-4-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid has a molecular weight of 413.48 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trichloro-4-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 21240957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).