2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide

C18H15IN2O3 — CID 118736706

IUPAC2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide
SMILESC[n+]1c(/C=C/c2cc([N+](=O)[O-])ccc2O)ccc2ccccc21.[I-]
InChIInChI=1S/C18H14N2O3.HI/c1-19-15(8-6-13-4-2-3-5-17(13)19)9-7-14-12-16(20(22)23)10-11-18(14)21;/h2-12H,1H3;1H
InChIKeyXNUAJFVISQUCFX-UHFFFAOYSA-N
MW434.23 g/mol
LogP0.45
Rot. Bonds3

About 2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide

2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide (PubChem CID 118736706) has the molecular formula C18H15IN2O3 and a molecular weight of 434.23 g/mol. Its IUPAC name is 2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide.

Molecular Properties

Compound Name2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide
PubChem CID118736706
Molecular FormulaC18H15IN2O3
Molecular Weight434.23 g/mol
Exact Mass434.01
IUPAC Name2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide
SMILESC[n+]1c(/C=C/c2cc([N+](=O)[O-])ccc2O)ccc2ccccc21.[I-]
InChIInChI=1S/C18H14N2O3.HI/c1-19-15(8-6-13-4-2-3-5-17(13)19)9-7-14-12-16(20(22)23)10-11-18(14)21;/h2-12H,1H3;1H
InChIKeyXNUAJFVISQUCFX-UHFFFAOYSA-N
XLogP0.45
TPSA67.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.23
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide?
The IUPAC name of 2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide (CID 118736706) is 2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide.
What is the SMILES notation for 2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide?
The canonical SMILES for 2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide is C[n+]1c(/C=C/c2cc([N+](=O)[O-])ccc2O)ccc2ccccc21.[I-].
What is the InChIKey of 2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide?
The InChIKey is XNUAJFVISQUCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3.HI/c1-19-15(8-6-13-4-2-3-5-17(13)19)9-7-14-12-16(20(22)23)10-11-18(14)21;/h2-12H,1H3;1H.
What are the key properties of 2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide?
2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide has a molecular weight of 434.23 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide is sourced from PubChem (CID 118736706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).