1,2,6-trimethyl-[1,3]oxazolo[5,4-b]pyridin-1-ium

C9H11N2O+ — CID 123425281

IUPAC1,2,6-trimethyl-[1,3]oxazolo[5,4-b]pyridin-1-ium
SMILESCc1cnc2oc(C)[n+](C)c2c1
InChIInChI=1S/C9H11N2O/c1-6-4-8-9(10-5-6)12-7(2)11(8)3/h4-5H,1-3H3/q+1
InChIKeyIZUBOBNZCOZSLD-UHFFFAOYSA-N
MW163.20 g/mol
LogP1.27
Rot. Bonds

About 1,2,6-trimethyl-[1,3]oxazolo[5,4-b]pyridin-1-ium

1,2,6-trimethyl-[1,3]oxazolo[5,4-b]pyridin-1-ium (PubChem CID 123425281) has the molecular formula C9H11N2O+ and a molecular weight of 163.20 g/mol. Its IUPAC name is 1,2,6-trimethyl-[1,3]oxazolo[5,4-b]pyridin-1-ium.

Molecular Properties

Compound Name1,2,6-trimethyl-[1,3]oxazolo[5,4-b]pyridin-1-ium
PubChem CID123425281
Molecular FormulaC9H11N2O+
Molecular Weight163.20 g/mol
Exact Mass163.09
IUPAC Name1,2,6-trimethyl-[1,3]oxazolo[5,4-b]pyridin-1-ium
SMILESCc1cnc2oc(C)[n+](C)c2c1
InChIInChI=1S/C9H11N2O/c1-6-4-8-9(10-5-6)12-7(2)11(8)3/h4-5H,1-3H3/q+1
InChIKeyIZUBOBNZCOZSLD-UHFFFAOYSA-N
XLogP1.27
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 51.27
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 1,2,6-trimethyl-[1,3]oxazolo[5,4-b]pyridin-1-ium?
The IUPAC name of 1,2,6-trimethyl-[1,3]oxazolo[5,4-b]pyridin-1-ium (CID 123425281) is 1,2,6-trimethyl-[1,3]oxazolo[5,4-b]pyridin-1-ium.
What is the SMILES notation for 1,2,6-trimethyl-[1,3]oxazolo[5,4-b]pyridin-1-ium?
The canonical SMILES for 1,2,6-trimethyl-[1,3]oxazolo[5,4-b]pyridin-1-ium is Cc1cnc2oc(C)[n+](C)c2c1.
What is the InChIKey of 1,2,6-trimethyl-[1,3]oxazolo[5,4-b]pyridin-1-ium?
The InChIKey is IZUBOBNZCOZSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N2O/c1-6-4-8-9(10-5-6)12-7(2)11(8)3/h4-5H,1-3H3/q+1.
What are the key properties of 1,2,6-trimethyl-[1,3]oxazolo[5,4-b]pyridin-1-ium?
1,2,6-trimethyl-[1,3]oxazolo[5,4-b]pyridin-1-ium has a molecular weight of 163.20 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6-trimethyl-[1,3]oxazolo[5,4-b]pyridin-1-ium is sourced from PubChem (CID 123425281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).