3-pyridin-4-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole

C11H12N2O — CID 91730201

IUPAC3-pyridin-4-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
SMILESc1cc(C2=NOC3CCCC23)ccn1
InChIInChI=1S/C11H12N2O/c1-2-9-10(3-1)14-13-11(9)8-4-6-12-7-5-8/h4-7,9-10H,1-3H2
InChIKeyQHRZRENIZOQDNY-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.98
Rot. Bonds1

About 3-pyridin-4-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole

3-pyridin-4-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole (PubChem CID 91730201) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-pyridin-4-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole.

Molecular Properties

Compound Name3-pyridin-4-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
PubChem CID91730201
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name3-pyridin-4-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
SMILESc1cc(C2=NOC3CCCC23)ccn1
InChIInChI=1S/C11H12N2O/c1-2-9-10(3-1)14-13-11(9)8-4-6-12-7-5-8/h4-7,9-10H,1-3H2
InChIKeyQHRZRENIZOQDNY-UHFFFAOYSA-N
XLogP1.98
TPSA34.48 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 ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
The IUPAC name of 3-pyridin-4-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole (CID 91730201) is 3-pyridin-4-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole.
What is the SMILES notation for 3-pyridin-4-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
The canonical SMILES for 3-pyridin-4-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole is c1cc(C2=NOC3CCCC23)ccn1.
What is the InChIKey of 3-pyridin-4-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
The InChIKey is QHRZRENIZOQDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-2-9-10(3-1)14-13-11(9)8-4-6-12-7-5-8/h4-7,9-10H,1-3H2.
What are the key properties of 3-pyridin-4-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
3-pyridin-4-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole has a molecular weight of 188.23 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole is sourced from PubChem (CID 91730201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).