(3aR,7aS)-7a-pyridin-2-yl-3,3a,6,7-tetrahydro-1-benzofuran-2-one

C13H13NO2 — CID 11390266

IUPAC(3aR,7aS)-7a-pyridin-2-yl-3,3a,6,7-tetrahydro-1-benzofuran-2-one
SMILESO=C1C[C@@H]2C=CCC[C@]2(c2ccccn2)O1
InChIInChI=1S/C13H13NO2/c15-12-9-10-5-1-3-7-13(10,16-12)11-6-2-4-8-14-11/h1-2,4-6,8,10H,3,7,9H2/t10-,13-/m0/s1
InChIKeyGOUZTPZMGARWED-GWCFXTLKSA-N
MW215.25 g/mol
LogP2.19
Rot. Bonds1

About (3aR,7aS)-7a-pyridin-2-yl-3,3a,6,7-tetrahydro-1-benzofuran-2-one

(3aR,7aS)-7a-pyridin-2-yl-3,3a,6,7-tetrahydro-1-benzofuran-2-one (PubChem CID 11390266) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (3aR,7aS)-7a-pyridin-2-yl-3,3a,6,7-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,7aS)-7a-pyridin-2-yl-3,3a,6,7-tetrahydro-1-benzofuran-2-one
PubChem CID11390266
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(3aR,7aS)-7a-pyridin-2-yl-3,3a,6,7-tetrahydro-1-benzofuran-2-one
SMILESO=C1C[C@@H]2C=CCC[C@]2(c2ccccn2)O1
InChIInChI=1S/C13H13NO2/c15-12-9-10-5-1-3-7-13(10,16-12)11-6-2-4-8-14-11/h1-2,4-6,8,10H,3,7,9H2/t10-,13-/m0/s1
InChIKeyGOUZTPZMGARWED-GWCFXTLKSA-N
XLogP2.19
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.19
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 (3aR,7aS)-7a-pyridin-2-yl-3,3a,6,7-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (3aR,7aS)-7a-pyridin-2-yl-3,3a,6,7-tetrahydro-1-benzofuran-2-one (CID 11390266) is (3aR,7aS)-7a-pyridin-2-yl-3,3a,6,7-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aR,7aS)-7a-pyridin-2-yl-3,3a,6,7-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (3aR,7aS)-7a-pyridin-2-yl-3,3a,6,7-tetrahydro-1-benzofuran-2-one is O=C1C[C@@H]2C=CCC[C@]2(c2ccccn2)O1.
What is the InChIKey of (3aR,7aS)-7a-pyridin-2-yl-3,3a,6,7-tetrahydro-1-benzofuran-2-one?
The InChIKey is GOUZTPZMGARWED-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H13NO2/c15-12-9-10-5-1-3-7-13(10,16-12)11-6-2-4-8-14-11/h1-2,4-6,8,10H,3,7,9H2/t10-,13-/m0/s1.
What are the key properties of (3aR,7aS)-7a-pyridin-2-yl-3,3a,6,7-tetrahydro-1-benzofuran-2-one?
(3aR,7aS)-7a-pyridin-2-yl-3,3a,6,7-tetrahydro-1-benzofuran-2-one has a molecular weight of 215.25 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-7a-pyridin-2-yl-3,3a,6,7-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 11390266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).