1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-2-one iodide

C12H13IN2O — CID 131667969

IUPAC1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-2-one iodide
SMILESCn1ccc(-c2cc[n+](C)cc2)cc1=O.[I-]
InChIInChI=1S/C12H13N2O.HI/c1-13-6-3-10(4-7-13)11-5-8-14(2)12(15)9-11;/h3-9H,1-2H3;1H/q+1;/p-1
InChIKeyFLRZEOCAAYMKNZ-UHFFFAOYSA-M
MW328.15 g/mol
LogP-2.12
Rot. Bonds1

About 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-2-one iodide

1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-2-one iodide (PubChem CID 131667969) has the molecular formula C12H13IN2O and a molecular weight of 328.15 g/mol. Its IUPAC name is 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-2-one iodide.

Molecular Properties

Compound Name1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-2-one iodide
PubChem CID131667969
Molecular FormulaC12H13IN2O
Molecular Weight328.15 g/mol
Exact Mass328.01
IUPAC Name1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-2-one iodide
SMILESCn1ccc(-c2cc[n+](C)cc2)cc1=O.[I-]
InChIInChI=1S/C12H13N2O.HI/c1-13-6-3-10(4-7-13)11-5-8-14(2)12(15)9-11;/h3-9H,1-2H3;1H/q+1;/p-1
InChIKeyFLRZEOCAAYMKNZ-UHFFFAOYSA-M
XLogP-2.12
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 5-2.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-2-one iodide?
The IUPAC name of 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-2-one iodide (CID 131667969) is 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-2-one iodide.
What is the SMILES notation for 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-2-one iodide?
The canonical SMILES for 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-2-one iodide is Cn1ccc(-c2cc[n+](C)cc2)cc1=O.[I-].
What is the InChIKey of 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-2-one iodide?
The InChIKey is FLRZEOCAAYMKNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N2O.HI/c1-13-6-3-10(4-7-13)11-5-8-14(2)12(15)9-11;/h3-9H,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-2-one iodide?
1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-2-one iodide has a molecular weight of 328.15 g/mol, XLogP of -2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-2-one iodide is sourced from PubChem (CID 131667969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).