(3E)-3-(1-aminopropylidene)-4-phenyloxolan-2-one

C13H15NO2 — CID 102266197

IUPAC(3E)-3-(1-aminopropylidene)-4-phenyloxolan-2-one
SMILESCC/C(N)=C1\C(=O)OCC1c1ccccc1
InChIInChI=1S/C13H15NO2/c1-2-11(14)12-10(8-16-13(12)15)9-6-4-3-5-7-9/h3-7,10H,2,8,14H2,1H3/b12-11+
InChIKeyUSAOUNPOHYXCTI-VAWYXSNFSA-N
MW217.27 g/mol
LogP1.95
Rot. Bonds2

About (3E)-3-(1-aminopropylidene)-4-phenyloxolan-2-one

(3E)-3-(1-aminopropylidene)-4-phenyloxolan-2-one (PubChem CID 102266197) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (3E)-3-(1-aminopropylidene)-4-phenyloxolan-2-one.

Molecular Properties

Compound Name(3E)-3-(1-aminopropylidene)-4-phenyloxolan-2-one
PubChem CID102266197
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(3E)-3-(1-aminopropylidene)-4-phenyloxolan-2-one
SMILESCC/C(N)=C1\C(=O)OCC1c1ccccc1
InChIInChI=1S/C13H15NO2/c1-2-11(14)12-10(8-16-13(12)15)9-6-4-3-5-7-9/h3-7,10H,2,8,14H2,1H3/b12-11+
InChIKeyUSAOUNPOHYXCTI-VAWYXSNFSA-N
XLogP1.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[amino-(3-methylphenyl)methylidene]-4-phenyloxolan-2-one
CID 102266194
(4S)-4-phenyloxolane-2,3-dione
CID 129383036
(3Z,4S)-3-(hydroxymethylidene)-4-phenyloxolan-2-one
CID 6339971
(3S)-3-phenyl-2,3-dihydrochromen-4-one
CID 6928388
2-(2-oxopropyl)-4-phenyloxolan-3-one
CID 102037665
7-hydroxy-3-phenyl-2,3-dihydrochromen-4-one
CID 586088
(3R,5R)-5-butyl-3-phenyloxolan-2-one
CID 14968658
2-phenyl-1,3-dioxolan-4-ol
CID 23288237
4-methyl-2-[(2-oxo-4-phenyloxolan-3-ylidene)methoxy]-2H-furan-5-one
CID 71966699
1-(3-ethyl-2-hydroxypentyl)-3-phenylpyrrolidine-2,5-dione
CID 106288752
3-amino-7-phenyl-1,5-dioxonane-6,9-dione
CID 18681838
trans-(2R,4S)-4-ethyl-2-phenylcyclopentan-1-one
CID 134902370

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1-aminopropylidene)-4-phenyloxolan-2-one?
The IUPAC name of (3E)-3-(1-aminopropylidene)-4-phenyloxolan-2-one (CID 102266197) is (3E)-3-(1-aminopropylidene)-4-phenyloxolan-2-one.
What is the SMILES notation for (3E)-3-(1-aminopropylidene)-4-phenyloxolan-2-one?
The canonical SMILES for (3E)-3-(1-aminopropylidene)-4-phenyloxolan-2-one is CC/C(N)=C1\C(=O)OCC1c1ccccc1.
What is the InChIKey of (3E)-3-(1-aminopropylidene)-4-phenyloxolan-2-one?
The InChIKey is USAOUNPOHYXCTI-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-11(14)12-10(8-16-13(12)15)9-6-4-3-5-7-9/h3-7,10H,2,8,14H2,1H3/b12-11+.
What are the key properties of (3E)-3-(1-aminopropylidene)-4-phenyloxolan-2-one?
(3E)-3-(1-aminopropylidene)-4-phenyloxolan-2-one has a molecular weight of 217.27 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1-aminopropylidene)-4-phenyloxolan-2-one is sourced from PubChem (CID 102266197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).