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

C14H14BrNO2 — CID 65014705

IUPAC3-(3-bromo-2-phenylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1CC(CBr)c1ccccc1
InChIInChI=1S/C14H14BrNO2/c15-7-10(9-4-2-1-3-5-9)8-16-13(17)11-6-12(11)14(16)18/h1-5,10-12H,6-8H2
InChIKeyWQVXJPQRBMYMSC-UHFFFAOYSA-N
MW308.17 g/mol
LogP2.17
Rot. Bonds4

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

3-(3-bromo-2-phenylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 65014705) has the molecular formula C14H14BrNO2 and a molecular weight of 308.17 g/mol. Its IUPAC name is 3-(3-bromo-2-phenylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(3-bromo-2-phenylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID65014705
Molecular FormulaC14H14BrNO2
Molecular Weight308.17 g/mol
Exact Mass307.02
IUPAC Name3-(3-bromo-2-phenylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1CC(CBr)c1ccccc1
InChIInChI=1S/C14H14BrNO2/c15-7-10(9-4-2-1-3-5-9)8-16-13(17)11-6-12(11)14(16)18/h1-5,10-12H,6-8H2
InChIKeyWQVXJPQRBMYMSC-UHFFFAOYSA-N
XLogP2.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-phenylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(3-bromo-2-phenylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 65014705) is 3-(3-bromo-2-phenylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(3-bromo-2-phenylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(3-bromo-2-phenylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1C2CC2C(=O)N1CC(CBr)c1ccccc1.
What is the InChIKey of 3-(3-bromo-2-phenylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is WQVXJPQRBMYMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c15-7-10(9-4-2-1-3-5-9)8-16-13(17)11-6-12(11)14(16)18/h1-5,10-12H,6-8H2.
What are the key properties of 3-(3-bromo-2-phenylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(3-bromo-2-phenylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 308.17 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-phenylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 65014705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).