2-(pyridin-1-ium-1-ylmethyl)-1,3-benzoxazole

C13H11N2O+ — CID 13398235

IUPAC2-(pyridin-1-ium-1-ylmethyl)-1,3-benzoxazole
SMILESc1cc[n+](Cc2nc3ccccc3o2)cc1
InChIInChI=1S/C13H11N2O/c1-4-8-15(9-5-1)10-13-14-11-6-2-3-7-12(11)16-13/h1-9H,10H2/q+1
InChIKeyVATMYJCNROTJAW-UHFFFAOYSA-N
MW211.24 g/mol
LogP2.16
Rot. Bonds2

About 2-(pyridin-1-ium-1-ylmethyl)-1,3-benzoxazole

2-(pyridin-1-ium-1-ylmethyl)-1,3-benzoxazole (PubChem CID 13398235) has the molecular formula C13H11N2O+ and a molecular weight of 211.24 g/mol. Its IUPAC name is 2-(pyridin-1-ium-1-ylmethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(pyridin-1-ium-1-ylmethyl)-1,3-benzoxazole
PubChem CID13398235
Molecular FormulaC13H11N2O+
Molecular Weight211.24 g/mol
Exact Mass211.09
IUPAC Name2-(pyridin-1-ium-1-ylmethyl)-1,3-benzoxazole
SMILESc1cc[n+](Cc2nc3ccccc3o2)cc1
InChIInChI=1S/C13H11N2O/c1-4-8-15(9-5-1)10-13-14-11-6-2-3-7-12(11)16-13/h1-9H,10H2/q+1
InChIKeyVATMYJCNROTJAW-UHFFFAOYSA-N
XLogP2.16
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(pyridin-1-ium-1-ylmethyl)-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-1,3-benzoxazole
CID 23239
2-[(2R)-2-phenylpropyl]-1,3-benzoxazole
CID 134964619
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
1-(1,3-benzoxazol-2-yl)propan-2-amine;ethane
CID 142930322
2-(2-bromo-2-phenylethyl)-1,3-benzoxazole
CID 66458807
1,3-benzoxazol-2-ylmethanesulfonic acid
CID 12745947
2-but-2-enyl-1,3-benzoxazole
CID 86020978
2-pentyl-1,3-benzoxazole
CID 23425
2-(2-bromo-3,4-dimethylpentyl)-1,3-benzoxazole
CID 66460230
2-(3-methylbutyl)-1,3-benzoxazole;2-(2-methylpropyl)-1,3-benzoxazole
CID 177208287
1-(1,3-benzoxazol-2-yl)-4-methylpentan-2-amine
CID 43118594
2-[(4-phenylphenoxy)methyl]-1,3-benzoxazole
CID 4963555

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-1-ium-1-ylmethyl)-1,3-benzoxazole?
The IUPAC name of 2-(pyridin-1-ium-1-ylmethyl)-1,3-benzoxazole (CID 13398235) is 2-(pyridin-1-ium-1-ylmethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(pyridin-1-ium-1-ylmethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(pyridin-1-ium-1-ylmethyl)-1,3-benzoxazole is c1cc[n+](Cc2nc3ccccc3o2)cc1.
What is the InChIKey of 2-(pyridin-1-ium-1-ylmethyl)-1,3-benzoxazole?
The InChIKey is VATMYJCNROTJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N2O/c1-4-8-15(9-5-1)10-13-14-11-6-2-3-7-12(11)16-13/h1-9H,10H2/q+1.
What are the key properties of 2-(pyridin-1-ium-1-ylmethyl)-1,3-benzoxazole?
2-(pyridin-1-ium-1-ylmethyl)-1,3-benzoxazole has a molecular weight of 211.24 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-1-ium-1-ylmethyl)-1,3-benzoxazole is sourced from PubChem (CID 13398235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).