3-(2-ethylhexyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

C13H21NO2 — CID 23289985

IUPAC3-(2-ethylhexyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCCCC(CC)CN1C(=O)C2CC2C1=O
InChIInChI=1S/C13H21NO2/c1-3-5-6-9(4-2)8-14-12(15)10-7-11(10)13(14)16/h9-11H,3-8H2,1-2H3
InChIKeySHZMJRRAGPZRBU-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.21
Rot. Bonds6

About 3-(2-ethylhexyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

3-(2-ethylhexyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 23289985) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-(2-ethylhexyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(2-ethylhexyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID23289985
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-(2-ethylhexyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCCCC(CC)CN1C(=O)C2CC2C1=O
InChIInChI=1S/C13H21NO2/c1-3-5-6-9(4-2)8-14-12(15)10-7-11(10)13(14)16/h9-11H,3-8H2,1-2H3
InChIKeySHZMJRRAGPZRBU-UHFFFAOYSA-N
XLogP2.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-ethylhexyl)-3-azabicyclo[3.1.0]hexane-2,4-dione 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 3-(2-ethylhexyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(2-ethylhexyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 23289985) is 3-(2-ethylhexyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(2-ethylhexyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(2-ethylhexyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is CCCCC(CC)CN1C(=O)C2CC2C1=O.
What is the InChIKey of 3-(2-ethylhexyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is SHZMJRRAGPZRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-5-6-9(4-2)8-14-12(15)10-7-11(10)13(14)16/h9-11H,3-8H2,1-2H3.
What are the key properties of 3-(2-ethylhexyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(2-ethylhexyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 223.32 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 23289985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).