(3E)-3-(2-oxopropylidene)-1-phenylpyrrolidin-2-one

C13H13NO2 — CID 14611436

IUPAC(3E)-3-(2-oxopropylidene)-1-phenylpyrrolidin-2-one
SMILESCC(=O)/C=C1\CCN(c2ccccc2)C1=O
InChIInChI=1S/C13H13NO2/c1-10(15)9-11-7-8-14(13(11)16)12-5-3-2-4-6-12/h2-6,9H,7-8H2,1H3/b11-9+
InChIKeyPYQXKFQECZKAPL-PKNBQFBNSA-N
MW215.25 g/mol
LogP1.94
Rot. Bonds2

About (3E)-3-(2-oxopropylidene)-1-phenylpyrrolidin-2-one

(3E)-3-(2-oxopropylidene)-1-phenylpyrrolidin-2-one (PubChem CID 14611436) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (3E)-3-(2-oxopropylidene)-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-3-(2-oxopropylidene)-1-phenylpyrrolidin-2-one
PubChem CID14611436
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(3E)-3-(2-oxopropylidene)-1-phenylpyrrolidin-2-one
SMILESCC(=O)/C=C1\CCN(c2ccccc2)C1=O
InChIInChI=1S/C13H13NO2/c1-10(15)9-11-7-8-14(13(11)16)12-5-3-2-4-6-12/h2-6,9H,7-8H2,1H3/b11-9+
InChIKeyPYQXKFQECZKAPL-PKNBQFBNSA-N
XLogP1.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.94
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 (3E)-3-(2-oxopropylidene)-1-phenylpyrrolidin-2-one?
The IUPAC name of (3E)-3-(2-oxopropylidene)-1-phenylpyrrolidin-2-one (CID 14611436) is (3E)-3-(2-oxopropylidene)-1-phenylpyrrolidin-2-one.
What is the SMILES notation for (3E)-3-(2-oxopropylidene)-1-phenylpyrrolidin-2-one?
The canonical SMILES for (3E)-3-(2-oxopropylidene)-1-phenylpyrrolidin-2-one is CC(=O)/C=C1\CCN(c2ccccc2)C1=O.
What is the InChIKey of (3E)-3-(2-oxopropylidene)-1-phenylpyrrolidin-2-one?
The InChIKey is PYQXKFQECZKAPL-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H13NO2/c1-10(15)9-11-7-8-14(13(11)16)12-5-3-2-4-6-12/h2-6,9H,7-8H2,1H3/b11-9+.
What are the key properties of (3E)-3-(2-oxopropylidene)-1-phenylpyrrolidin-2-one?
(3E)-3-(2-oxopropylidene)-1-phenylpyrrolidin-2-one has a molecular weight of 215.25 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-oxopropylidene)-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 14611436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).