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

C10H11N2O+ — CID 19018577

IUPAC2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole
SMILESCc1nc(-c2ccc[n+](C)c2)co1
InChIInChI=1S/C10H11N2O/c1-8-11-10(7-13-8)9-4-3-5-12(2)6-9/h3-7H,1-2H3/q+1
InChIKeyWKMZTNGBJDQKMX-UHFFFAOYSA-N
MW175.21 g/mol
LogP1.47
Rot. Bonds1

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

2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole (PubChem CID 19018577) has the molecular formula C10H11N2O+ and a molecular weight of 175.21 g/mol. Its IUPAC name is 2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole.

Molecular Properties

Compound Name2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole
PubChem CID19018577
Molecular FormulaC10H11N2O+
Molecular Weight175.21 g/mol
Exact Mass175.09
IUPAC Name2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole
SMILESCc1nc(-c2ccc[n+](C)c2)co1
InChIInChI=1S/C10H11N2O/c1-8-11-10(7-13-8)9-4-3-5-12(2)6-9/h3-7H,1-2H3/q+1
InChIKeyWKMZTNGBJDQKMX-UHFFFAOYSA-N
XLogP1.47
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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?
The IUPAC name of 2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole (CID 19018577) is 2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole.
What is the SMILES notation for 2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole?
The canonical SMILES for 2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole is Cc1nc(-c2ccc[n+](C)c2)co1.
What is the InChIKey of 2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole?
The InChIKey is WKMZTNGBJDQKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N2O/c1-8-11-10(7-13-8)9-4-3-5-12(2)6-9/h3-7H,1-2H3/q+1.
What are the key properties of 2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole?
2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole has a molecular weight of 175.21 g/mol, XLogP of 1.47, 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 is sourced from PubChem (CID 19018577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).