1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)propane-1,2-dione

C10H16N2O2 — CID 118461206

IUPAC1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)propane-1,2-dione
SMILESCC(=O)C(=O)N1CCN2CCC1CC2
InChIInChI=1S/C10H16N2O2/c1-8(13)10(14)12-7-6-11-4-2-9(12)3-5-11/h9H,2-7H2,1H3
InChIKeyNMRLEOZKUDWYFU-UHFFFAOYSA-N
MW196.25 g/mol
LogP-0.12
Rot. Bonds1

About 1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)propane-1,2-dione

1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)propane-1,2-dione (PubChem CID 118461206) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)propane-1,2-dione.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)propane-1,2-dione
PubChem CID118461206
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)propane-1,2-dione
SMILESCC(=O)C(=O)N1CCN2CCC1CC2
InChIInChI=1S/C10H16N2O2/c1-8(13)10(14)12-7-6-11-4-2-9(12)3-5-11/h9H,2-7H2,1H3
InChIKeyNMRLEOZKUDWYFU-UHFFFAOYSA-N
XLogP-0.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)propane-1,2-dione?
The IUPAC name of 1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)propane-1,2-dione (CID 118461206) is 1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)propane-1,2-dione.
What is the SMILES notation for 1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)propane-1,2-dione?
The canonical SMILES for 1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)propane-1,2-dione is CC(=O)C(=O)N1CCN2CCC1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)propane-1,2-dione?
The InChIKey is NMRLEOZKUDWYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-8(13)10(14)12-7-6-11-4-2-9(12)3-5-11/h9H,2-7H2,1H3.
What are the key properties of 1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)propane-1,2-dione?
1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)propane-1,2-dione has a molecular weight of 196.25 g/mol, XLogP of -0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)propane-1,2-dione is sourced from PubChem (CID 118461206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).