3-(6-methyl-2-pyridinyl)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene

C11H12N2O — CID 57392899

IUPAC3-(6-methyl-2-pyridinyl)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene
SMILESCc1cccc(N2OC3C=CC2C3)n1
InChIInChI=1S/C11H12N2O/c1-8-3-2-4-11(12-8)13-9-5-6-10(7-9)14-13/h2-6,9-10H,7H2,1H3
InChIKeyIOAHNRANARYQAB-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.84
Rot. Bonds1

About 3-(6-methyl-2-pyridinyl)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene

3-(6-methyl-2-pyridinyl)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene (PubChem CID 57392899) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-(6-methyl-2-pyridinyl)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name3-(6-methyl-2-pyridinyl)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene
PubChem CID57392899
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name3-(6-methyl-2-pyridinyl)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene
SMILESCc1cccc(N2OC3C=CC2C3)n1
InChIInChI=1S/C11H12N2O/c1-8-3-2-4-11(12-8)13-9-5-6-10(7-9)14-13/h2-6,9-10H,7H2,1H3
InChIKeyIOAHNRANARYQAB-UHFFFAOYSA-N
XLogP1.84
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-2-pyridinyl)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 3-(6-methyl-2-pyridinyl)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene (CID 57392899) is 3-(6-methyl-2-pyridinyl)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 3-(6-methyl-2-pyridinyl)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 3-(6-methyl-2-pyridinyl)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene is Cc1cccc(N2OC3C=CC2C3)n1.
What is the InChIKey of 3-(6-methyl-2-pyridinyl)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene?
The InChIKey is IOAHNRANARYQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-8-3-2-4-11(12-8)13-9-5-6-10(7-9)14-13/h2-6,9-10H,7H2,1H3.
What are the key properties of 3-(6-methyl-2-pyridinyl)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene?
3-(6-methyl-2-pyridinyl)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene has a molecular weight of 188.23 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-2-pyridinyl)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 57392899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).