1-methylpyridin-1-ium-2-carbonitrile iodide

C7H7IN2 — CID 2795283

IUPAC1-methylpyridin-1-ium-2-carbonitrile iodide
SMILESC[n+]1ccccc1C#N.[I-]
InChIInChI=1S/C7H7N2.HI/c1-9-5-3-2-4-7(9)6-8;/h2-5H,1H3;1H/q+1;/p-1
InChIKeyRFCMSPLXJNQENM-UHFFFAOYSA-M
MW246.05 g/mol
LogP-2.61
Rot. Bonds

About 1-methylpyridin-1-ium-2-carbonitrile iodide

1-methylpyridin-1-ium-2-carbonitrile iodide (PubChem CID 2795283) has the molecular formula C7H7IN2 and a molecular weight of 246.05 g/mol. Its IUPAC name is 1-methylpyridin-1-ium-2-carbonitrile iodide.

Molecular Properties

Compound Name1-methylpyridin-1-ium-2-carbonitrile iodide
PubChem CID2795283
Molecular FormulaC7H7IN2
Molecular Weight246.05 g/mol
Exact Mass245.97
IUPAC Name1-methylpyridin-1-ium-2-carbonitrile iodide
SMILESC[n+]1ccccc1C#N.[I-]
InChIInChI=1S/C7H7N2.HI/c1-9-5-3-2-4-7(9)6-8;/h2-5H,1H3;1H/q+1;/p-1
InChIKeyRFCMSPLXJNQENM-UHFFFAOYSA-M
XLogP-2.61
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.05
LogP ≤ 5-2.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-methylpyridin-1-ium-2-carbonitrile iodide?
The IUPAC name of 1-methylpyridin-1-ium-2-carbonitrile iodide (CID 2795283) is 1-methylpyridin-1-ium-2-carbonitrile iodide.
What is the SMILES notation for 1-methylpyridin-1-ium-2-carbonitrile iodide?
The canonical SMILES for 1-methylpyridin-1-ium-2-carbonitrile iodide is C[n+]1ccccc1C#N.[I-].
What is the InChIKey of 1-methylpyridin-1-ium-2-carbonitrile iodide?
The InChIKey is RFCMSPLXJNQENM-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7N2.HI/c1-9-5-3-2-4-7(9)6-8;/h2-5H,1H3;1H/q+1;/p-1.
What are the key properties of 1-methylpyridin-1-ium-2-carbonitrile iodide?
1-methylpyridin-1-ium-2-carbonitrile iodide has a molecular weight of 246.05 g/mol, XLogP of -2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyridin-1-ium-2-carbonitrile iodide is sourced from PubChem (CID 2795283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).