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

C18H13N2O+ — CID 164517941

IUPAC2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzoxazole
SMILESc1ccc(-[n+]2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C18H13N2O/c1-2-6-15(7-3-1)20-12-10-14(11-13-20)18-19-16-8-4-5-9-17(16)21-18/h1-13H/q+1
InChIKeyUNAQCNJVAAGWPP-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.77
Rot. Bonds2

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

2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzoxazole (PubChem CID 164517941) has the molecular formula C18H13N2O+ and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzoxazole
PubChem CID164517941
Molecular FormulaC18H13N2O+
Molecular Weight273.31 g/mol
Exact Mass273.10
IUPAC Name2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzoxazole
SMILESc1ccc(-[n+]2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C18H13N2O/c1-2-6-15(7-3-1)20-12-10-14(11-13-20)18-19-16-8-4-5-9-17(16)21-18/h1-13H/q+1
InChIKeyUNAQCNJVAAGWPP-UHFFFAOYSA-N
XLogP3.77
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.77
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-pyridin-4-yl-1,3-benzoxazole
CID 16804
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
2-(3,5-diphenylphenyl)-1,3-benzoxazole
CID 134237405
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 155402925
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzoxazole
CID 91680069
2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3-benzoxazole
CID 154207991
2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzoxazole
CID 58479999
2-(3,5-dimethylphenyl)-1,3-benzoxazole
CID 23722944
3,5-bis(1,3-benzoxazol-2-yl)phenol
CID 17341213
2-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 170681641

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzoxazole?
The IUPAC name of 2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzoxazole (CID 164517941) is 2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzoxazole is c1ccc(-[n+]2ccc(-c3nc4ccccc4o3)cc2)cc1.
What is the InChIKey of 2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzoxazole?
The InChIKey is UNAQCNJVAAGWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N2O/c1-2-6-15(7-3-1)20-12-10-14(11-13-20)18-19-16-8-4-5-9-17(16)21-18/h1-13H/q+1.
What are the key properties of 2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzoxazole?
2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzoxazole has a molecular weight of 273.31 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzoxazole is sourced from PubChem (CID 164517941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).