2-(3H-pyridin-1-ium-4-yl)-1,3-oxazole

C8H7N2O+ — CID 57025348

IUPAC2-(3H-pyridin-1-ium-4-yl)-1,3-oxazole
SMILESC1=[N+]=CCC(c2ncco2)=C1
InChIInChI=1S/C8H7N2O/c1-3-9-4-2-7(1)8-10-5-6-11-8/h1,3-6H,2H2/q+1
InChIKeyYIKGGFCUKOXBDK-UHFFFAOYSA-N
MW147.16 g/mol
LogP0.67
Rot. Bonds1

About 2-(3H-pyridin-1-ium-4-yl)-1,3-oxazole

2-(3H-pyridin-1-ium-4-yl)-1,3-oxazole (PubChem CID 57025348) has the molecular formula C8H7N2O+ and a molecular weight of 147.16 g/mol. Its IUPAC name is 2-(3H-pyridin-1-ium-4-yl)-1,3-oxazole.

Molecular Properties

Compound Name2-(3H-pyridin-1-ium-4-yl)-1,3-oxazole
PubChem CID57025348
Molecular FormulaC8H7N2O+
Molecular Weight147.16 g/mol
Exact Mass147.06
IUPAC Name2-(3H-pyridin-1-ium-4-yl)-1,3-oxazole
SMILESC1=[N+]=CCC(c2ncco2)=C1
InChIInChI=1S/C8H7N2O/c1-3-9-4-2-7(1)8-10-5-6-11-8/h1,3-6H,2H2/q+1
InChIKeyYIKGGFCUKOXBDK-UHFFFAOYSA-N
XLogP0.67
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.16
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-pyridin-1-ium-4-yl)-1,3-oxazole?
The IUPAC name of 2-(3H-pyridin-1-ium-4-yl)-1,3-oxazole (CID 57025348) is 2-(3H-pyridin-1-ium-4-yl)-1,3-oxazole.
What is the SMILES notation for 2-(3H-pyridin-1-ium-4-yl)-1,3-oxazole?
The canonical SMILES for 2-(3H-pyridin-1-ium-4-yl)-1,3-oxazole is C1=[N+]=CCC(c2ncco2)=C1.
What is the InChIKey of 2-(3H-pyridin-1-ium-4-yl)-1,3-oxazole?
The InChIKey is YIKGGFCUKOXBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N2O/c1-3-9-4-2-7(1)8-10-5-6-11-8/h1,3-6H,2H2/q+1.
What are the key properties of 2-(3H-pyridin-1-ium-4-yl)-1,3-oxazole?
2-(3H-pyridin-1-ium-4-yl)-1,3-oxazole has a molecular weight of 147.16 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-pyridin-1-ium-4-yl)-1,3-oxazole is sourced from PubChem (CID 57025348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).