3-phenacylidenepiperazin-2-one

C12H12N2O2 — CID 2728881

IUPAC3-phenacylidenepiperazin-2-one
SMILESO=C1NCCNC1=CC(=O)c1ccccc1
InChIInChI=1S/C12H12N2O2/c15-11(9-4-2-1-3-5-9)8-10-12(16)14-7-6-13-10/h1-5,8,13H,6-7H2,(H,14,16)
InChIKeyRLNGHWOGDGZTQI-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.47
Rot. Bonds2

About 3-phenacylidenepiperazin-2-one

3-phenacylidenepiperazin-2-one (PubChem CID 2728881) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-phenacylidenepiperazin-2-one.

Molecular Properties

Compound Name3-phenacylidenepiperazin-2-one
PubChem CID2728881
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-phenacylidenepiperazin-2-one
SMILESO=C1NCCNC1=CC(=O)c1ccccc1
InChIInChI=1S/C12H12N2O2/c15-11(9-4-2-1-3-5-9)8-10-12(16)14-7-6-13-10/h1-5,8,13H,6-7H2,(H,14,16)
InChIKeyRLNGHWOGDGZTQI-UHFFFAOYSA-N
XLogP0.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-phenacylidenepiperazin-2-one?
The IUPAC name of 3-phenacylidenepiperazin-2-one (CID 2728881) is 3-phenacylidenepiperazin-2-one.
What is the SMILES notation for 3-phenacylidenepiperazin-2-one?
The canonical SMILES for 3-phenacylidenepiperazin-2-one is O=C1NCCNC1=CC(=O)c1ccccc1.
What is the InChIKey of 3-phenacylidenepiperazin-2-one?
The InChIKey is RLNGHWOGDGZTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-11(9-4-2-1-3-5-9)8-10-12(16)14-7-6-13-10/h1-5,8,13H,6-7H2,(H,14,16).
What are the key properties of 3-phenacylidenepiperazin-2-one?
3-phenacylidenepiperazin-2-one has a molecular weight of 216.24 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenacylidenepiperazin-2-one is sourced from PubChem (CID 2728881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).