3-azabicyclo[3.2.1]oct-1(7)-ene-2,4-dione

C7H7NO2 — CID 54121372

IUPAC3-azabicyclo[3.2.1]oct-1(7)-ene-2,4-dione
SMILESO=C1NC(=O)C2CC=C1C2
InChIInChI=1S/C7H7NO2/c9-6-4-1-2-5(3-4)7(10)8-6/h1,5H,2-3H2,(H,8,9,10)
InChIKeyNNXKZPCJLZRNOL-UHFFFAOYSA-N
MW137.14 g/mol
LogP-0.02
Rot. Bonds

About 3-azabicyclo[3.2.1]oct-1(7)-ene-2,4-dione

3-azabicyclo[3.2.1]oct-1(7)-ene-2,4-dione (PubChem CID 54121372) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is 3-azabicyclo[3.2.1]oct-1(7)-ene-2,4-dione.

Molecular Properties

Compound Name3-azabicyclo[3.2.1]oct-1(7)-ene-2,4-dione
PubChem CID54121372
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name3-azabicyclo[3.2.1]oct-1(7)-ene-2,4-dione
SMILESO=C1NC(=O)C2CC=C1C2
InChIInChI=1S/C7H7NO2/c9-6-4-1-2-5(3-4)7(10)8-6/h1,5H,2-3H2,(H,8,9,10)
InChIKeyNNXKZPCJLZRNOL-UHFFFAOYSA-N
XLogP-0.02
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.2.1]oct-1(7)-ene-2,4-dione?
The IUPAC name of 3-azabicyclo[3.2.1]oct-1(7)-ene-2,4-dione (CID 54121372) is 3-azabicyclo[3.2.1]oct-1(7)-ene-2,4-dione.
What is the SMILES notation for 3-azabicyclo[3.2.1]oct-1(7)-ene-2,4-dione?
The canonical SMILES for 3-azabicyclo[3.2.1]oct-1(7)-ene-2,4-dione is O=C1NC(=O)C2CC=C1C2.
What is the InChIKey of 3-azabicyclo[3.2.1]oct-1(7)-ene-2,4-dione?
The InChIKey is NNXKZPCJLZRNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2/c9-6-4-1-2-5(3-4)7(10)8-6/h1,5H,2-3H2,(H,8,9,10).
What are the key properties of 3-azabicyclo[3.2.1]oct-1(7)-ene-2,4-dione?
3-azabicyclo[3.2.1]oct-1(7)-ene-2,4-dione has a molecular weight of 137.14 g/mol, XLogP of -0.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.2.1]oct-1(7)-ene-2,4-dione is sourced from PubChem (CID 54121372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).