3-pyrrolidin-1-yl-3H-2-benzofuran-1-one

C12H13NO2 — CID 4221442

IUPAC3-pyrrolidin-1-yl-3H-2-benzofuran-1-one
SMILESO=C1OC(N2CCCC2)c2ccccc21
InChIInChI=1S/C12H13NO2/c14-12-10-6-2-1-5-9(10)11(15-12)13-7-3-4-8-13/h1-2,5-6,11H,3-4,7-8H2
InChIKeyPCANVCVUWHMTAQ-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.95
Rot. Bonds1

About 3-pyrrolidin-1-yl-3H-2-benzofuran-1-one

3-pyrrolidin-1-yl-3H-2-benzofuran-1-one (PubChem CID 4221442) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-pyrrolidin-1-yl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-pyrrolidin-1-yl-3H-2-benzofuran-1-one
PubChem CID4221442
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-pyrrolidin-1-yl-3H-2-benzofuran-1-one
SMILESO=C1OC(N2CCCC2)c2ccccc21
InChIInChI=1S/C12H13NO2/c14-12-10-6-2-1-5-9(10)11(15-12)13-7-3-4-8-13/h1-2,5-6,11H,3-4,7-8H2
InChIKeyPCANVCVUWHMTAQ-UHFFFAOYSA-N
XLogP1.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-yl-3H-2-benzofuran-1-one?
The IUPAC name of 3-pyrrolidin-1-yl-3H-2-benzofuran-1-one (CID 4221442) is 3-pyrrolidin-1-yl-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-pyrrolidin-1-yl-3H-2-benzofuran-1-one?
The canonical SMILES for 3-pyrrolidin-1-yl-3H-2-benzofuran-1-one is O=C1OC(N2CCCC2)c2ccccc21.
What is the InChIKey of 3-pyrrolidin-1-yl-3H-2-benzofuran-1-one?
The InChIKey is PCANVCVUWHMTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c14-12-10-6-2-1-5-9(10)11(15-12)13-7-3-4-8-13/h1-2,5-6,11H,3-4,7-8H2.
What are the key properties of 3-pyrrolidin-1-yl-3H-2-benzofuran-1-one?
3-pyrrolidin-1-yl-3H-2-benzofuran-1-one has a molecular weight of 203.24 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-yl-3H-2-benzofuran-1-one is sourced from PubChem (CID 4221442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).