2,4-dichloro-6-[(E)-[(1-methylpyridin-1-ium-2-yl)hydrazinylidene]methyl]phenol iodide

C13H12Cl2IN3O — CID 135419392

IUPAC2,4-dichloro-6-[(E)-[(1-methylpyridin-1-ium-2-yl)hydrazinylidene]methyl]phenol iodide
SMILESC[n+]1ccccc1N/N=C/c1cc(Cl)cc(Cl)c1O.[I-]
InChIInChI=1S/C13H11Cl2N3O.HI/c1-18-5-3-2-4-12(18)17-16-8-9-6-10(14)7-11(15)13(9)19;/h2-8H,1H3,(H,16,19);1H
InChIKeyRQLBYQSENBHDJR-UHFFFAOYSA-N
MW424.07 g/mol
LogP-0.03
Rot. Bonds3

About 2,4-dichloro-6-[(E)-[(1-methylpyridin-1-ium-2-yl)hydrazinylidene]methyl]phenol iodide

2,4-dichloro-6-[(E)-[(1-methylpyridin-1-ium-2-yl)hydrazinylidene]methyl]phenol iodide (PubChem CID 135419392) has the molecular formula C13H12Cl2IN3O and a molecular weight of 424.07 g/mol. Its IUPAC name is 2,4-dichloro-6-[(E)-[(1-methylpyridin-1-ium-2-yl)hydrazinylidene]methyl]phenol iodide.

Molecular Properties

Compound Name2,4-dichloro-6-[(E)-[(1-methylpyridin-1-ium-2-yl)hydrazinylidene]methyl]phenol iodide
PubChem CID135419392
Molecular FormulaC13H12Cl2IN3O
Molecular Weight424.07 g/mol
Exact Mass422.94
IUPAC Name2,4-dichloro-6-[(E)-[(1-methylpyridin-1-ium-2-yl)hydrazinylidene]methyl]phenol iodide
SMILESC[n+]1ccccc1N/N=C/c1cc(Cl)cc(Cl)c1O.[I-]
InChIInChI=1S/C13H11Cl2N3O.HI/c1-18-5-3-2-4-12(18)17-16-8-9-6-10(14)7-11(15)13(9)19;/h2-8H,1H3,(H,16,19);1H
InChIKeyRQLBYQSENBHDJR-UHFFFAOYSA-N
XLogP-0.03
TPSA48.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.07
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,4-Dichloro-6-[(pyridin-2-ylamino)methyl]phenol
CID 889392
4-Chloro-2-[(pyridin-2-ylamino)methyl]phenol
CID 890711
2,4-dichloro-6-{(E)-[(5-methylpyridin-2-yl)imino]methyl}phenol
CID 914307
4-Hydroxybenzaldehyde (3,5-dichloropyridin-2-yl)hydrazone
CID 135580378
2-[[(5-Bromopyridin-2-yl)amino]methyl]-4,6-dichlorophenol
CID 661808
2,4-Dichloro-6-(((6-methylpyridin-2-yl)amino)methyl)phenol
CID 951458
2,4-dichloro-6-[(E)-[methyl-(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135520629
2-[(E)-(2-pyridylhydrazono)methyl]phenol
CID 135439965
2,4-dichloro-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenol
CID 135439982
2,4-Dichloro-6-[(3-methyl-2-pyridinyl)iminomethyl]phenol
CID 2803079
4-Chloro-2-{[(4-methylpyridin-2-yl)amino]methyl}phenol
CID 890642
2,4-Dichloro-6-[(4-methyl-pyridin-2-ylamino)-methyl]-phenol
CID 951428

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[(E)-[(1-methylpyridin-1-ium-2-yl)hydrazinylidene]methyl]phenol iodide?
The IUPAC name of 2,4-dichloro-6-[(E)-[(1-methylpyridin-1-ium-2-yl)hydrazinylidene]methyl]phenol iodide (CID 135419392) is 2,4-dichloro-6-[(E)-[(1-methylpyridin-1-ium-2-yl)hydrazinylidene]methyl]phenol iodide.
What is the SMILES notation for 2,4-dichloro-6-[(E)-[(1-methylpyridin-1-ium-2-yl)hydrazinylidene]methyl]phenol iodide?
The canonical SMILES for 2,4-dichloro-6-[(E)-[(1-methylpyridin-1-ium-2-yl)hydrazinylidene]methyl]phenol iodide is C[n+]1ccccc1N/N=C/c1cc(Cl)cc(Cl)c1O.[I-].
What is the InChIKey of 2,4-dichloro-6-[(E)-[(1-methylpyridin-1-ium-2-yl)hydrazinylidene]methyl]phenol iodide?
The InChIKey is RQLBYQSENBHDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O.HI/c1-18-5-3-2-4-12(18)17-16-8-9-6-10(14)7-11(15)13(9)19;/h2-8H,1H3,(H,16,19);1H.
What are the key properties of 2,4-dichloro-6-[(E)-[(1-methylpyridin-1-ium-2-yl)hydrazinylidene]methyl]phenol iodide?
2,4-dichloro-6-[(E)-[(1-methylpyridin-1-ium-2-yl)hydrazinylidene]methyl]phenol iodide has a molecular weight of 424.07 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(E)-[(1-methylpyridin-1-ium-2-yl)hydrazinylidene]methyl]phenol iodide is sourced from PubChem (CID 135419392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).