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

C9H12FNO2 — CID 127013201

IUPAC3-(3-fluorobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC(F)CCN1C(=O)C2CC2C1=O
InChIInChI=1S/C9H12FNO2/c1-5(10)2-3-11-8(12)6-4-7(6)9(11)13/h5-7H,2-4H2,1H3
InChIKeyXEJVBTFPRJWOLO-UHFFFAOYSA-N
MW185.20 g/mol
LogP0.74
Rot. Bonds3

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

3-(3-fluorobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 127013201) has the molecular formula C9H12FNO2 and a molecular weight of 185.20 g/mol. Its IUPAC name is 3-(3-fluorobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(3-fluorobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID127013201
Molecular FormulaC9H12FNO2
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Name3-(3-fluorobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC(F)CCN1C(=O)C2CC2C1=O
InChIInChI=1S/C9H12FNO2/c1-5(10)2-3-11-8(12)6-4-7(6)9(11)13/h5-7H,2-4H2,1H3
InChIKeyXEJVBTFPRJWOLO-UHFFFAOYSA-N
XLogP0.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 50.74
H-Bond Donors ≤ 50
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-(3-fluorobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(3-fluorobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 127013201) is 3-(3-fluorobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(3-fluorobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(3-fluorobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is CC(F)CCN1C(=O)C2CC2C1=O.
What is the InChIKey of 3-(3-fluorobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is XEJVBTFPRJWOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2/c1-5(10)2-3-11-8(12)6-4-7(6)9(11)13/h5-7H,2-4H2,1H3.
What are the key properties of 3-(3-fluorobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(3-fluorobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 185.20 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 127013201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).