5,7-dimethyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole

C15H15N2O+ — CID 100817845

IUPAC5,7-dimethyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole
SMILESCc1cc(C)c2oc(-c3cc[n+](C)cc3)nc2c1
InChIInChI=1S/C15H15N2O/c1-10-8-11(2)14-13(9-10)16-15(18-14)12-4-6-17(3)7-5-12/h4-9H,1-3H3/q+1
InChIKeyHKZPGMYALBVLLK-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.94
Rot. Bonds1

About 5,7-dimethyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole

5,7-dimethyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole (PubChem CID 100817845) has the molecular formula C15H15N2O+ and a molecular weight of 239.30 g/mol. Its IUPAC name is 5,7-dimethyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5,7-dimethyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole
PubChem CID100817845
Molecular FormulaC15H15N2O+
Molecular Weight239.30 g/mol
Exact Mass239.12
IUPAC Name5,7-dimethyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole
SMILESCc1cc(C)c2oc(-c3cc[n+](C)cc3)nc2c1
InChIInChI=1S/C15H15N2O/c1-10-8-11(2)14-13(9-10)16-15(18-14)12-4-6-17(3)7-5-12/h4-9H,1-3H3/q+1
InChIKeyHKZPGMYALBVLLK-UHFFFAOYSA-N
XLogP2.94
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.94
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 5,7-dimethyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole?
The IUPAC name of 5,7-dimethyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole (CID 100817845) is 5,7-dimethyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole.
What is the SMILES notation for 5,7-dimethyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole?
The canonical SMILES for 5,7-dimethyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole is Cc1cc(C)c2oc(-c3cc[n+](C)cc3)nc2c1.
What is the InChIKey of 5,7-dimethyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole?
The InChIKey is HKZPGMYALBVLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N2O/c1-10-8-11(2)14-13(9-10)16-15(18-14)12-4-6-17(3)7-5-12/h4-9H,1-3H3/q+1.
What are the key properties of 5,7-dimethyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole?
5,7-dimethyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole has a molecular weight of 239.30 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole is sourced from PubChem (CID 100817845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).