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

C13H8Cl4N4O2 — CID 136781547

IUPAC4-amino-3,5,6-trichloro-N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide
SMILESNc1c(Cl)c(Cl)nc(C(=O)N/N=C/c2ccc(O)c(Cl)c2)c1Cl
InChIInChI=1S/C13H8Cl4N4O2/c14-6-3-5(1-2-7(6)22)4-19-21-13(23)11-8(15)10(18)9(16)12(17)20-11/h1-4,22H,(H2,18,20)(H,21,23)/b19-4+
InChIKeyRTUKNCSIBYEUNC-RMOCHZDMSA-N
MW394.05 g/mol
LogP3.75
Rot. Bonds3

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

4-amino-3,5,6-trichloro-N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide (PubChem CID 136781547) has the molecular formula C13H8Cl4N4O2 and a molecular weight of 394.05 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloro-N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-amino-3,5,6-trichloro-N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide
PubChem CID136781547
Molecular FormulaC13H8Cl4N4O2
Molecular Weight394.05 g/mol
Exact Mass391.94
IUPAC Name4-amino-3,5,6-trichloro-N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide
SMILESNc1c(Cl)c(Cl)nc(C(=O)N/N=C/c2ccc(O)c(Cl)c2)c1Cl
InChIInChI=1S/C13H8Cl4N4O2/c14-6-3-5(1-2-7(6)22)4-19-21-13(23)11-8(15)10(18)9(16)12(17)20-11/h1-4,22H,(H2,18,20)(H,21,23)/b19-4+
InChIKeyRTUKNCSIBYEUNC-RMOCHZDMSA-N
XLogP3.75
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.05
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

4-amino-3,5,6-trichloro-N-[(3,4-dichlorophenyl)methylideneamino]pyridine-2-carboxamide
CID 2487316
4-amino-3,5,6-trichloro-N-[(E)-(4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 135719888
4-amino-3,5,6-trichloro-N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 5012984
4-amino-3,5,6-trichloro-N-[(4-ethylphenyl)methylideneamino]pyridine-2-carboxamide
CID 2091351
4-amino-3,5,6-trichloro-N-[(E)-(4-ethoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 6903577
4-amino-3,5,6-trichloro-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]pyridine-2-carboxamide
CID 110527745
4-amino-3,5,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]pyridine-2-carboxamide
CID 6881132
4-amino-3,5,6-trichloro-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 3952335
4-amino-N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide
CID 42995579
4-amino-3,5,6-trichloro-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]pyridine-2-carboxamide
CID 1417305
4-amino-3,5,6-trichloro-N-[(Z)-[(2R)-2-phenylpropylidene]amino]pyridine-2-carboxamide
CID 9214671
4-amino-3,5,6-trichloro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]pyridine-2-carboxamide
CID 135558225

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5,6-trichloro-N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide?
The IUPAC name of 4-amino-3,5,6-trichloro-N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide (CID 136781547) is 4-amino-3,5,6-trichloro-N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide.
What is the SMILES notation for 4-amino-3,5,6-trichloro-N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide?
The canonical SMILES for 4-amino-3,5,6-trichloro-N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide is Nc1c(Cl)c(Cl)nc(C(=O)N/N=C/c2ccc(O)c(Cl)c2)c1Cl.
What is the InChIKey of 4-amino-3,5,6-trichloro-N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide?
The InChIKey is RTUKNCSIBYEUNC-RMOCHZDMSA-N. The full InChI is InChI=1S/C13H8Cl4N4O2/c14-6-3-5(1-2-7(6)22)4-19-21-13(23)11-8(15)10(18)9(16)12(17)20-11/h1-4,22H,(H2,18,20)(H,21,23)/b19-4+.
What are the key properties of 4-amino-3,5,6-trichloro-N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide?
4-amino-3,5,6-trichloro-N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide has a molecular weight of 394.05 g/mol, XLogP of 3.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5,6-trichloro-N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide is sourced from PubChem (CID 136781547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).