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

C8H9NO3 — CID 64835495

IUPAC3-(2-oxopropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC(=O)CN1C(=O)C2CC2C1=O
InChIInChI=1S/C8H9NO3/c1-4(10)3-9-7(11)5-2-6(5)8(9)12/h5-6H,2-3H2,1H3
InChIKeyKLKWULJWGGONBQ-UHFFFAOYSA-N
MW167.16 g/mol
LogP-0.42
Rot. Bonds2

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

3-(2-oxopropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64835495) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 3-(2-oxopropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(2-oxopropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64835495
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name3-(2-oxopropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC(=O)CN1C(=O)C2CC2C1=O
InChIInChI=1S/C8H9NO3/c1-4(10)3-9-7(11)5-2-6(5)8(9)12/h5-6H,2-3H2,1H3
InChIKeyKLKWULJWGGONBQ-UHFFFAOYSA-N
XLogP-0.42
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-oxopropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(2-oxopropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64835495) is 3-(2-oxopropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(2-oxopropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(2-oxopropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is CC(=O)CN1C(=O)C2CC2C1=O.
What is the InChIKey of 3-(2-oxopropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is KLKWULJWGGONBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-4(10)3-9-7(11)5-2-6(5)8(9)12/h5-6H,2-3H2,1H3.
What are the key properties of 3-(2-oxopropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(2-oxopropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 167.16 g/mol, XLogP of -0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64835495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).