4-amino-3,5,6-trichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxamide

C13H9Cl3N4O3 — CID 135614168

IUPAC4-amino-3,5,6-trichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxamide
SMILESNc1c(Cl)c(Cl)nc(C(=O)N/N=C/c2ccc(O)cc2O)c1Cl
InChIInChI=1S/C13H9Cl3N4O3/c14-8-10(17)9(15)12(16)19-11(8)13(23)20-18-4-5-1-2-6(21)3-7(5)22/h1-4,21-22H,(H2,17,19)(H,20,23)/b18-4+
InChIKeyZZWNHAQZGUBEFI-JJPRUIFNSA-N
MW375.60 g/mol
LogP2.80
Rot. Bonds3

About 4-amino-3,5,6-trichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxamide

4-amino-3,5,6-trichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxamide (PubChem CID 135614168) has the molecular formula C13H9Cl3N4O3 and a molecular weight of 375.60 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-amino-3,5,6-trichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxamide
PubChem CID135614168
Molecular FormulaC13H9Cl3N4O3
Molecular Weight375.60 g/mol
Exact Mass373.97
IUPAC Name4-amino-3,5,6-trichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxamide
SMILESNc1c(Cl)c(Cl)nc(C(=O)N/N=C/c2ccc(O)cc2O)c1Cl
InChIInChI=1S/C13H9Cl3N4O3/c14-8-10(17)9(15)12(16)19-11(8)13(23)20-18-4-5-1-2-6(21)3-7(5)22/h1-4,21-22H,(H2,17,19)(H,20,23)/b18-4+
InChIKeyZZWNHAQZGUBEFI-JJPRUIFNSA-N
XLogP2.80
TPSA120.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.60
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5,6-trichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxamide?
The IUPAC name of 4-amino-3,5,6-trichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxamide (CID 135614168) is 4-amino-3,5,6-trichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxamide.
What is the SMILES notation for 4-amino-3,5,6-trichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxamide?
The canonical SMILES for 4-amino-3,5,6-trichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxamide is Nc1c(Cl)c(Cl)nc(C(=O)N/N=C/c2ccc(O)cc2O)c1Cl.
What is the InChIKey of 4-amino-3,5,6-trichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxamide?
The InChIKey is ZZWNHAQZGUBEFI-JJPRUIFNSA-N. The full InChI is InChI=1S/C13H9Cl3N4O3/c14-8-10(17)9(15)12(16)19-11(8)13(23)20-18-4-5-1-2-6(21)3-7(5)22/h1-4,21-22H,(H2,17,19)(H,20,23)/b18-4+.
What are the key properties of 4-amino-3,5,6-trichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxamide?
4-amino-3,5,6-trichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxamide has a molecular weight of 375.60 g/mol, XLogP of 2.80, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5,6-trichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxamide is sourced from PubChem (CID 135614168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).