5,5-dimethyl-3-(1H-perimidin-2-yl)oxolan-2-one

C17H16N2O2 — CID 134114051

IUPAC5,5-dimethyl-3-(1H-perimidin-2-yl)oxolan-2-one
SMILESCC1(C)CC(C2=Nc3cccc4cccc(c34)N2)C(=O)O1
InChIInChI=1S/C17H16N2O2/c1-17(2)9-11(16(20)21-17)15-18-12-7-3-5-10-6-4-8-13(19-15)14(10)12/h3-8,11H,9H2,1-2H3,(H,18,19)
InChIKeyZZJRKFOZQWJAMQ-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.64
Rot. Bonds1

About 5,5-dimethyl-3-(1H-perimidin-2-yl)oxolan-2-one

5,5-dimethyl-3-(1H-perimidin-2-yl)oxolan-2-one (PubChem CID 134114051) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 5,5-dimethyl-3-(1H-perimidin-2-yl)oxolan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(1H-perimidin-2-yl)oxolan-2-one
PubChem CID134114051
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name5,5-dimethyl-3-(1H-perimidin-2-yl)oxolan-2-one
SMILESCC1(C)CC(C2=Nc3cccc4cccc(c34)N2)C(=O)O1
InChIInChI=1S/C17H16N2O2/c1-17(2)9-11(16(20)21-17)15-18-12-7-3-5-10-6-4-8-13(19-15)14(10)12/h3-8,11H,9H2,1-2H3,(H,18,19)
InChIKeyZZJRKFOZQWJAMQ-UHFFFAOYSA-N
XLogP3.64
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}

Analyze 5,5-dimethyl-3-(1H-perimidin-2-yl)oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(1H-perimidin-2-yl)oxolan-2-one?
The IUPAC name of 5,5-dimethyl-3-(1H-perimidin-2-yl)oxolan-2-one (CID 134114051) is 5,5-dimethyl-3-(1H-perimidin-2-yl)oxolan-2-one.
What is the SMILES notation for 5,5-dimethyl-3-(1H-perimidin-2-yl)oxolan-2-one?
The canonical SMILES for 5,5-dimethyl-3-(1H-perimidin-2-yl)oxolan-2-one is CC1(C)CC(C2=Nc3cccc4cccc(c34)N2)C(=O)O1.
What is the InChIKey of 5,5-dimethyl-3-(1H-perimidin-2-yl)oxolan-2-one?
The InChIKey is ZZJRKFOZQWJAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-17(2)9-11(16(20)21-17)15-18-12-7-3-5-10-6-4-8-13(19-15)14(10)12/h3-8,11H,9H2,1-2H3,(H,18,19).
What are the key properties of 5,5-dimethyl-3-(1H-perimidin-2-yl)oxolan-2-one?
5,5-dimethyl-3-(1H-perimidin-2-yl)oxolan-2-one has a molecular weight of 280.33 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(1H-perimidin-2-yl)oxolan-2-one is sourced from PubChem (CID 134114051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).