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

C11H7BrFNO2 — CID 104779646

IUPAC3-(3-bromo-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1c1ccc(F)c(Br)c1
InChIInChI=1S/C11H7BrFNO2/c12-8-3-5(1-2-9(8)13)14-10(15)6-4-7(6)11(14)16/h1-3,6-7H,4H2
InChIKeyNTGDAVAWKUSFOU-UHFFFAOYSA-N
MW284.08 g/mol
LogP2.10
Rot. Bonds1

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

3-(3-bromo-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 104779646) has the molecular formula C11H7BrFNO2 and a molecular weight of 284.08 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID104779646
Molecular FormulaC11H7BrFNO2
Molecular Weight284.08 g/mol
Exact Mass282.96
IUPAC Name3-(3-bromo-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1c1ccc(F)c(Br)c1
InChIInChI=1S/C11H7BrFNO2/c12-8-3-5(1-2-9(8)13)14-10(15)6-4-7(6)11(14)16/h1-3,6-7H,4H2
InChIKeyNTGDAVAWKUSFOU-UHFFFAOYSA-N
XLogP2.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.08
LogP ≤ 52.10
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-bromo-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 104779646) is 3-(3-bromo-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1C2CC2C(=O)N1c1ccc(F)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is NTGDAVAWKUSFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrFNO2/c12-8-3-5(1-2-9(8)13)14-10(15)6-4-7(6)11(14)16/h1-3,6-7H,4H2.
What are the key properties of 3-(3-bromo-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(3-bromo-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 284.08 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 104779646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).