3,5,6-trichloro-4-[(2E)-2-[1-(5-chloro-2-hydroxyphenyl)ethylidene]hydrazinyl]pyridine-2-carboxylic acid

C14H9Cl4N3O3 — CID 135582492

IUPAC3,5,6-trichloro-4-[(2E)-2-[1-(5-chloro-2-hydroxyphenyl)ethylidene]hydrazinyl]pyridine-2-carboxylic acid
SMILESC/C(=N\Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)c1cc(Cl)ccc1O
InChIInChI=1S/C14H9Cl4N3O3/c1-5(7-4-6(15)2-3-8(7)22)20-21-11-9(16)12(14(23)24)19-13(18)10(11)17/h2-4,22H,1H3,(H,19,21)(H,23,24)/b20-5+
InChIKeyLDBZWYUDTRUNFQ-DENHBWNVSA-N
MW409.06 g/mol
LogP4.94
Rot. Bonds4

About 3,5,6-trichloro-4-[(2E)-2-[1-(5-chloro-2-hydroxyphenyl)ethylidene]hydrazinyl]pyridine-2-carboxylic acid

3,5,6-trichloro-4-[(2E)-2-[1-(5-chloro-2-hydroxyphenyl)ethylidene]hydrazinyl]pyridine-2-carboxylic acid (PubChem CID 135582492) has the molecular formula C14H9Cl4N3O3 and a molecular weight of 409.06 g/mol. Its IUPAC name is 3,5,6-trichloro-4-[(2E)-2-[1-(5-chloro-2-hydroxyphenyl)ethylidene]hydrazinyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3,5,6-trichloro-4-[(2E)-2-[1-(5-chloro-2-hydroxyphenyl)ethylidene]hydrazinyl]pyridine-2-carboxylic acid
PubChem CID135582492
Molecular FormulaC14H9Cl4N3O3
Molecular Weight409.06 g/mol
Exact Mass406.94
IUPAC Name3,5,6-trichloro-4-[(2E)-2-[1-(5-chloro-2-hydroxyphenyl)ethylidene]hydrazinyl]pyridine-2-carboxylic acid
SMILESC/C(=N\Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)c1cc(Cl)ccc1O
InChIInChI=1S/C14H9Cl4N3O3/c1-5(7-4-6(15)2-3-8(7)22)20-21-11-9(16)12(14(23)24)19-13(18)10(11)17/h2-4,22H,1H3,(H,19,21)(H,23,24)/b20-5+
InChIKeyLDBZWYUDTRUNFQ-DENHBWNVSA-N
XLogP4.94
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.06
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

2-[(E)-N-[(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]-C-methylcarbonimidoyl]-4-chlorophenolate
CID 135582491
4-chloro-2-[(E)-C-methyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]phenol
CID 135582466
3,5,6-trichloro-4-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid
CID 21240957
2-[(2E)-2-[1-(5-chloro-2-hydroxyphenyl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135824258
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]benzamide
CID 135578375
3,5,6-trichloro-4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid
CID 135625911
4-chloro-2-[N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]phenol
CID 3406457
2-chloro-5-[(2Z)-2-[1-(2,5-dichlorophenyl)ethylidene]hydrazinyl]benzoic acid
CID 6300123
4-bromo-2-[(E)-C-methyl-N-(2,4,6-trichloroanilino)carbonimidoyl]phenol
CID 135445548
calcium;5-chloro-2-hydroxybenzoic acid;hydride
CID 174504492
2-[(Z)-C-methyl-N-(2,4,6-trichloroanilino)carbonimidoyl]phenol
CID 137300721
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 135771109

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trichloro-4-[(2E)-2-[1-(5-chloro-2-hydroxyphenyl)ethylidene]hydrazinyl]pyridine-2-carboxylic acid?
The IUPAC name of 3,5,6-trichloro-4-[(2E)-2-[1-(5-chloro-2-hydroxyphenyl)ethylidene]hydrazinyl]pyridine-2-carboxylic acid (CID 135582492) is 3,5,6-trichloro-4-[(2E)-2-[1-(5-chloro-2-hydroxyphenyl)ethylidene]hydrazinyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3,5,6-trichloro-4-[(2E)-2-[1-(5-chloro-2-hydroxyphenyl)ethylidene]hydrazinyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3,5,6-trichloro-4-[(2E)-2-[1-(5-chloro-2-hydroxyphenyl)ethylidene]hydrazinyl]pyridine-2-carboxylic acid is C/C(=N\Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)c1cc(Cl)ccc1O.
What is the InChIKey of 3,5,6-trichloro-4-[(2E)-2-[1-(5-chloro-2-hydroxyphenyl)ethylidene]hydrazinyl]pyridine-2-carboxylic acid?
The InChIKey is LDBZWYUDTRUNFQ-DENHBWNVSA-N. The full InChI is InChI=1S/C14H9Cl4N3O3/c1-5(7-4-6(15)2-3-8(7)22)20-21-11-9(16)12(14(23)24)19-13(18)10(11)17/h2-4,22H,1H3,(H,19,21)(H,23,24)/b20-5+.
What are the key properties of 3,5,6-trichloro-4-[(2E)-2-[1-(5-chloro-2-hydroxyphenyl)ethylidene]hydrazinyl]pyridine-2-carboxylic acid?
3,5,6-trichloro-4-[(2E)-2-[1-(5-chloro-2-hydroxyphenyl)ethylidene]hydrazinyl]pyridine-2-carboxylic acid has a molecular weight of 409.06 g/mol, XLogP of 4.94, 4 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-[(2E)-2-[1-(5-chloro-2-hydroxyphenyl)ethylidene]hydrazinyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 135582492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).