(2E)-2-benzylidene-3H-pyrrolizin-1-one

C14H11NO — CID 20765060

IUPAC(2E)-2-benzylidene-3H-pyrrolizin-1-one
SMILESO=C1/C(=C/c2ccccc2)Cn2cccc21
InChIInChI=1S/C14H11NO/c16-14-12(9-11-5-2-1-3-6-11)10-15-8-4-7-13(14)15/h1-9H,10H2/b12-9+
InChIKeyXOODDOQETMCVTD-FMIVXFBMSA-N
MW209.25 g/mol
LogP2.77
Rot. Bonds1

About (2E)-2-benzylidene-3H-pyrrolizin-1-one

(2E)-2-benzylidene-3H-pyrrolizin-1-one (PubChem CID 20765060) has the molecular formula C14H11NO and a molecular weight of 209.25 g/mol. Its IUPAC name is (2E)-2-benzylidene-3H-pyrrolizin-1-one.

Molecular Properties

Compound Name(2E)-2-benzylidene-3H-pyrrolizin-1-one
PubChem CID20765060
Molecular FormulaC14H11NO
Molecular Weight209.25 g/mol
Exact Mass209.08
IUPAC Name(2E)-2-benzylidene-3H-pyrrolizin-1-one
SMILESO=C1/C(=C/c2ccccc2)Cn2cccc21
InChIInChI=1S/C14H11NO/c16-14-12(9-11-5-2-1-3-6-11)10-15-8-4-7-13(14)15/h1-9H,10H2/b12-9+
InChIKeyXOODDOQETMCVTD-FMIVXFBMSA-N
XLogP2.77
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-3H-pyrrolizin-1-one?
The IUPAC name of (2E)-2-benzylidene-3H-pyrrolizin-1-one (CID 20765060) is (2E)-2-benzylidene-3H-pyrrolizin-1-one.
What is the SMILES notation for (2E)-2-benzylidene-3H-pyrrolizin-1-one?
The canonical SMILES for (2E)-2-benzylidene-3H-pyrrolizin-1-one is O=C1/C(=C/c2ccccc2)Cn2cccc21.
What is the InChIKey of (2E)-2-benzylidene-3H-pyrrolizin-1-one?
The InChIKey is XOODDOQETMCVTD-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H11NO/c16-14-12(9-11-5-2-1-3-6-11)10-15-8-4-7-13(14)15/h1-9H,10H2/b12-9+.
What are the key properties of (2E)-2-benzylidene-3H-pyrrolizin-1-one?
(2E)-2-benzylidene-3H-pyrrolizin-1-one has a molecular weight of 209.25 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-3H-pyrrolizin-1-one is sourced from PubChem (CID 20765060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).