1-methylquinoxalin-1-ium iodide

C9H9IN2 — CID 11651946

IUPAC1-methylquinoxalin-1-ium iodide
SMILESC[n+]1ccnc2ccccc21.[I-]
InChIInChI=1S/C9H9N2.HI/c1-11-7-6-10-8-4-2-3-5-9(8)11;/h2-7H,1H3;1H/q+1;/p-1
InChIKeyKETAJGFQEVXMLG-UHFFFAOYSA-M
MW272.09 g/mol
LogP-1.94
Rot. Bonds

About 1-methylquinoxalin-1-ium iodide

1-methylquinoxalin-1-ium iodide (PubChem CID 11651946) has the molecular formula C9H9IN2 and a molecular weight of 272.09 g/mol. Its IUPAC name is 1-methylquinoxalin-1-ium iodide.

Molecular Properties

Compound Name1-methylquinoxalin-1-ium iodide
PubChem CID11651946
Molecular FormulaC9H9IN2
Molecular Weight272.09 g/mol
Exact Mass271.98
IUPAC Name1-methylquinoxalin-1-ium iodide
SMILESC[n+]1ccnc2ccccc21.[I-]
InChIInChI=1S/C9H9N2.HI/c1-11-7-6-10-8-4-2-3-5-9(8)11;/h2-7H,1H3;1H/q+1;/p-1
InChIKeyKETAJGFQEVXMLG-UHFFFAOYSA-M
XLogP-1.94
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.09
LogP ≤ 5-1.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylquinoxalin-1-ium iodide?
The IUPAC name of 1-methylquinoxalin-1-ium iodide (CID 11651946) is 1-methylquinoxalin-1-ium iodide.
What is the SMILES notation for 1-methylquinoxalin-1-ium iodide?
The canonical SMILES for 1-methylquinoxalin-1-ium iodide is C[n+]1ccnc2ccccc21.[I-].
What is the InChIKey of 1-methylquinoxalin-1-ium iodide?
The InChIKey is KETAJGFQEVXMLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9N2.HI/c1-11-7-6-10-8-4-2-3-5-9(8)11;/h2-7H,1H3;1H/q+1;/p-1.
What are the key properties of 1-methylquinoxalin-1-ium iodide?
1-methylquinoxalin-1-ium iodide has a molecular weight of 272.09 g/mol, XLogP of -1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylquinoxalin-1-ium iodide is sourced from PubChem (CID 11651946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).