2-(1,4-dimethylpyridin-1-ium-3-yl)-1,3-benzoxazole

C14H13N2O+ — CID 12597855

IUPAC2-(1,4-dimethylpyridin-1-ium-3-yl)-1,3-benzoxazole
SMILESCc1cc[n+](C)cc1-c1nc2ccccc2o1
InChIInChI=1S/C14H13N2O/c1-10-7-8-16(2)9-11(10)14-15-12-5-3-4-6-13(12)17-14/h3-9H,1-2H3/q+1
InChIKeyIXAJUKAJKIPDIJ-UHFFFAOYSA-N
MW225.27 g/mol
LogP2.63
Rot. Bonds1

About 2-(1,4-dimethylpyridin-1-ium-3-yl)-1,3-benzoxazole

2-(1,4-dimethylpyridin-1-ium-3-yl)-1,3-benzoxazole (PubChem CID 12597855) has the molecular formula C14H13N2O+ and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-(1,4-dimethylpyridin-1-ium-3-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1,4-dimethylpyridin-1-ium-3-yl)-1,3-benzoxazole
PubChem CID12597855
Molecular FormulaC14H13N2O+
Molecular Weight225.27 g/mol
Exact Mass225.10
IUPAC Name2-(1,4-dimethylpyridin-1-ium-3-yl)-1,3-benzoxazole
SMILESCc1cc[n+](C)cc1-c1nc2ccccc2o1
InChIInChI=1S/C14H13N2O/c1-10-7-8-16(2)9-11(10)14-15-12-5-3-4-6-13(12)17-14/h3-9H,1-2H3/q+1
InChIKeyIXAJUKAJKIPDIJ-UHFFFAOYSA-N
XLogP2.63
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 52.63
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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Related Compounds

2-[5-(1,3-benzoxazol-2-yl)-2,4-dimethylphenyl]-1,3-benzoxazole
CID 102587552
4-[(E)-2-[3-(1,3-benzoxazol-2-yl)-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
CID 12597871
2-(2-chlorophenyl)-1,3-benzoxazole
CID 3014177
bis(2-(1,3-benzoxazol-2-yl)phenol);ytterbium
CID 157356181
2-(4-methylquinolin-8-yl)-1,3-benzoxazole
CID 12597845
2-(3,5-dimethylphenyl)-1,3-benzoxazole
CID 23722944
5-methyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 839364
2-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]-1,3-benzoxazole
CID 651855
bis(2-(1,3-benzoxazol-2-yl)phenol);oxovanadium
CID 162253412
2-[2-(4-phenylphenyl)phenyl]-1,3-benzoxazole
CID 19044929
3-(1,3-benzoxazol-2-yl)-1H-pyridine-2-thione
CID 137177094
2-[2-(4-methylsulfonylphenyl)phenyl]-1,3-benzoxazole
CID 86302472

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dimethylpyridin-1-ium-3-yl)-1,3-benzoxazole?
The IUPAC name of 2-(1,4-dimethylpyridin-1-ium-3-yl)-1,3-benzoxazole (CID 12597855) is 2-(1,4-dimethylpyridin-1-ium-3-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(1,4-dimethylpyridin-1-ium-3-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(1,4-dimethylpyridin-1-ium-3-yl)-1,3-benzoxazole is Cc1cc[n+](C)cc1-c1nc2ccccc2o1.
What is the InChIKey of 2-(1,4-dimethylpyridin-1-ium-3-yl)-1,3-benzoxazole?
The InChIKey is IXAJUKAJKIPDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N2O/c1-10-7-8-16(2)9-11(10)14-15-12-5-3-4-6-13(12)17-14/h3-9H,1-2H3/q+1.
What are the key properties of 2-(1,4-dimethylpyridin-1-ium-3-yl)-1,3-benzoxazole?
2-(1,4-dimethylpyridin-1-ium-3-yl)-1,3-benzoxazole has a molecular weight of 225.27 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dimethylpyridin-1-ium-3-yl)-1,3-benzoxazole is sourced from PubChem (CID 12597855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).