2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole iodide

C10H11IN2O — CID 19018576

IUPAC2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole iodide
SMILESCc1nc(-c2ccc[n+](C)c2)co1.[I-]
InChIInChI=1S/C10H11N2O.HI/c1-8-11-10(7-13-8)9-4-3-5-12(2)6-9;/h3-7H,1-2H3;1H/q+1;/p-1
InChIKeyVUPTVOIHEYPXMO-UHFFFAOYSA-M
MW302.12 g/mol
LogP-1.52
Rot. Bonds1

About 2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole iodide

2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole iodide (PubChem CID 19018576) has the molecular formula C10H11IN2O and a molecular weight of 302.12 g/mol. Its IUPAC name is 2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole iodide.

Molecular Properties

Compound Name2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole iodide
PubChem CID19018576
Molecular FormulaC10H11IN2O
Molecular Weight302.12 g/mol
Exact Mass301.99
IUPAC Name2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole iodide
SMILESCc1nc(-c2ccc[n+](C)c2)co1.[I-]
InChIInChI=1S/C10H11N2O.HI/c1-8-11-10(7-13-8)9-4-3-5-12(2)6-9;/h3-7H,1-2H3;1H/q+1;/p-1
InChIKeyVUPTVOIHEYPXMO-UHFFFAOYSA-M
XLogP-1.52
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 5-1.52
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 2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole iodide?
The IUPAC name of 2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole iodide (CID 19018576) is 2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole iodide.
What is the SMILES notation for 2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole iodide?
The canonical SMILES for 2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole iodide is Cc1nc(-c2ccc[n+](C)c2)co1.[I-].
What is the InChIKey of 2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole iodide?
The InChIKey is VUPTVOIHEYPXMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11N2O.HI/c1-8-11-10(7-13-8)9-4-3-5-12(2)6-9;/h3-7H,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole iodide?
2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole iodide has a molecular weight of 302.12 g/mol, XLogP of -1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole iodide is sourced from PubChem (CID 19018576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).