4-chloro-N-[(E)-2-pyridin-1-ium-1-ylethylideneamino]aniline

C13H13ClN3+ — CID 14922129

IUPAC4-chloro-N-[(E)-2-pyridin-1-ium-1-ylethylideneamino]aniline
SMILESClc1ccc(N/N=C/C[n+]2ccccc2)cc1
InChIInChI=1S/C13H13ClN3/c14-12-4-6-13(7-5-12)16-15-8-11-17-9-2-1-3-10-17/h1-10,16H,11H2/q+1/b15-8+
InChIKeyZNAWNDBDVQCEPN-OVCLIPMQSA-N
MW246.72 g/mol
LogP2.73
Rot. Bonds4

About 4-chloro-N-[(E)-2-pyridin-1-ium-1-ylethylideneamino]aniline

4-chloro-N-[(E)-2-pyridin-1-ium-1-ylethylideneamino]aniline (PubChem CID 14922129) has the molecular formula C13H13ClN3+ and a molecular weight of 246.72 g/mol. Its IUPAC name is 4-chloro-N-[(E)-2-pyridin-1-ium-1-ylethylideneamino]aniline.

Molecular Properties

Compound Name4-chloro-N-[(E)-2-pyridin-1-ium-1-ylethylideneamino]aniline
PubChem CID14922129
Molecular FormulaC13H13ClN3+
Molecular Weight246.72 g/mol
Exact Mass246.08
IUPAC Name4-chloro-N-[(E)-2-pyridin-1-ium-1-ylethylideneamino]aniline
SMILESClc1ccc(N/N=C/C[n+]2ccccc2)cc1
InChIInChI=1S/C13H13ClN3/c14-12-4-6-13(7-5-12)16-15-8-11-17-9-2-1-3-10-17/h1-10,16H,11H2/q+1/b15-8+
InChIKeyZNAWNDBDVQCEPN-OVCLIPMQSA-N
XLogP2.73
TPSA28.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 4-chloro-N-[(E)-2-pyridin-1-ium-1-ylethylideneamino]aniline?
The IUPAC name of 4-chloro-N-[(E)-2-pyridin-1-ium-1-ylethylideneamino]aniline (CID 14922129) is 4-chloro-N-[(E)-2-pyridin-1-ium-1-ylethylideneamino]aniline.
What is the SMILES notation for 4-chloro-N-[(E)-2-pyridin-1-ium-1-ylethylideneamino]aniline?
The canonical SMILES for 4-chloro-N-[(E)-2-pyridin-1-ium-1-ylethylideneamino]aniline is Clc1ccc(N/N=C/C[n+]2ccccc2)cc1.
What is the InChIKey of 4-chloro-N-[(E)-2-pyridin-1-ium-1-ylethylideneamino]aniline?
The InChIKey is ZNAWNDBDVQCEPN-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H13ClN3/c14-12-4-6-13(7-5-12)16-15-8-11-17-9-2-1-3-10-17/h1-10,16H,11H2/q+1/b15-8+.
What are the key properties of 4-chloro-N-[(E)-2-pyridin-1-ium-1-ylethylideneamino]aniline?
4-chloro-N-[(E)-2-pyridin-1-ium-1-ylethylideneamino]aniline has a molecular weight of 246.72 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-2-pyridin-1-ium-1-ylethylideneamino]aniline is sourced from PubChem (CID 14922129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).