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

C9H11NO3 — CID 64835877

IUPAC3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCC(=O)CN1C(=O)C2CC2C1=O
InChIInChI=1S/C9H11NO3/c1-2-5(11)4-10-8(12)6-3-7(6)9(10)13/h6-7H,2-4H2,1H3
InChIKeyXVHMUHWHCWOOET-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.03
Rot. Bonds3

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

3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64835877) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64835877
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCC(=O)CN1C(=O)C2CC2C1=O
InChIInChI=1S/C9H11NO3/c1-2-5(11)4-10-8(12)6-3-7(6)9(10)13/h6-7H,2-4H2,1H3
InChIKeyXVHMUHWHCWOOET-UHFFFAOYSA-N
XLogP-0.03
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.03
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-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64835877) is 3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is CCC(=O)CN1C(=O)C2CC2C1=O.
What is the InChIKey of 3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is XVHMUHWHCWOOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-2-5(11)4-10-8(12)6-3-7(6)9(10)13/h6-7H,2-4H2,1H3.
What are the key properties of 3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 181.19 g/mol, XLogP of -0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64835877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).