2,4,5-trichloro-6-[(2E)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]hydrazinyl]pyridine-3-carbonitrile chloride

C13H9Cl4N5 — CID 5332075

IUPAC2,4,5-trichloro-6-[(2E)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]hydrazinyl]pyridine-3-carbonitrile chloride
SMILESC[n+]1cccc(/C=N/Nc2nc(Cl)c(C#N)c(Cl)c2Cl)c1.[Cl-]
InChIInChI=1S/C13H9Cl3N5.ClH/c1-21-4-2-3-8(7-21)6-18-20-13-11(15)10(14)9(5-17)12(16)19-13;/h2-4,6-7H,1H3,(H,19,20);1H/q+1;/p-1/b18-6+;
InChIKeyCEHFZDJOWOBVLC-TWFGXWKLSA-M
MW377.06 g/mol
LogP0.19
Rot. Bonds3

About 2,4,5-trichloro-6-[(2E)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]hydrazinyl]pyridine-3-carbonitrile chloride

2,4,5-trichloro-6-[(2E)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]hydrazinyl]pyridine-3-carbonitrile chloride (PubChem CID 5332075) has the molecular formula C13H9Cl4N5 and a molecular weight of 377.06 g/mol. Its IUPAC name is 2,4,5-trichloro-6-[(2E)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]hydrazinyl]pyridine-3-carbonitrile chloride.

Molecular Properties

Compound Name2,4,5-trichloro-6-[(2E)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]hydrazinyl]pyridine-3-carbonitrile chloride
PubChem CID5332075
Molecular FormulaC13H9Cl4N5
Molecular Weight377.06 g/mol
Exact Mass374.96
IUPAC Name2,4,5-trichloro-6-[(2E)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]hydrazinyl]pyridine-3-carbonitrile chloride
SMILESC[n+]1cccc(/C=N/Nc2nc(Cl)c(C#N)c(Cl)c2Cl)c1.[Cl-]
InChIInChI=1S/C13H9Cl3N5.ClH/c1-21-4-2-3-8(7-21)6-18-20-13-11(15)10(14)9(5-17)12(16)19-13;/h2-4,6-7H,1H3,(H,19,20);1H/q+1;/p-1/b18-6+;
InChIKeyCEHFZDJOWOBVLC-TWFGXWKLSA-M
XLogP0.19
TPSA64.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.06
LogP ≤ 50.19
H-Bond Donors ≤ 51
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-6-[(2E)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]hydrazinyl]pyridine-3-carbonitrile chloride?
The IUPAC name of 2,4,5-trichloro-6-[(2E)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]hydrazinyl]pyridine-3-carbonitrile chloride (CID 5332075) is 2,4,5-trichloro-6-[(2E)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]hydrazinyl]pyridine-3-carbonitrile chloride.
What is the SMILES notation for 2,4,5-trichloro-6-[(2E)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]hydrazinyl]pyridine-3-carbonitrile chloride?
The canonical SMILES for 2,4,5-trichloro-6-[(2E)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]hydrazinyl]pyridine-3-carbonitrile chloride is C[n+]1cccc(/C=N/Nc2nc(Cl)c(C#N)c(Cl)c2Cl)c1.[Cl-].
What is the InChIKey of 2,4,5-trichloro-6-[(2E)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]hydrazinyl]pyridine-3-carbonitrile chloride?
The InChIKey is CEHFZDJOWOBVLC-TWFGXWKLSA-M. The full InChI is InChI=1S/C13H9Cl3N5.ClH/c1-21-4-2-3-8(7-21)6-18-20-13-11(15)10(14)9(5-17)12(16)19-13;/h2-4,6-7H,1H3,(H,19,20);1H/q+1;/p-1/b18-6+;.
What are the key properties of 2,4,5-trichloro-6-[(2E)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]hydrazinyl]pyridine-3-carbonitrile chloride?
2,4,5-trichloro-6-[(2E)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]hydrazinyl]pyridine-3-carbonitrile chloride has a molecular weight of 377.06 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-6-[(2E)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]hydrazinyl]pyridine-3-carbonitrile chloride is sourced from PubChem (CID 5332075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).