(1S,5S,6S)-6-(bromomethyl)-3-phenyl-3-azabicyclo[3.1.0]hexan-2-one

C12H12BrNO — CID 146464452

IUPAC(1S,5S,6S)-6-(bromomethyl)-3-phenyl-3-azabicyclo[3.1.0]hexan-2-one
SMILESO=C1[C@H]2[C@H](CN1c1ccccc1)[C@@H]2CBr
InChIInChI=1S/C12H12BrNO/c13-6-9-10-7-14(12(15)11(9)10)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-,10+,11+/m0/s1
InChIKeyVKEBAWSFXVEEHA-HBNTYKKESA-N
MW266.14 g/mol
LogP2.29
Rot. Bonds2

About (1S,5S,6S)-6-(bromomethyl)-3-phenyl-3-azabicyclo[3.1.0]hexan-2-one

(1S,5S,6S)-6-(bromomethyl)-3-phenyl-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 146464452) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is (1S,5S,6S)-6-(bromomethyl)-3-phenyl-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5S,6S)-6-(bromomethyl)-3-phenyl-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID146464452
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name(1S,5S,6S)-6-(bromomethyl)-3-phenyl-3-azabicyclo[3.1.0]hexan-2-one
SMILESO=C1[C@H]2[C@H](CN1c1ccccc1)[C@@H]2CBr
InChIInChI=1S/C12H12BrNO/c13-6-9-10-7-14(12(15)11(9)10)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-,10+,11+/m0/s1
InChIKeyVKEBAWSFXVEEHA-HBNTYKKESA-N
XLogP2.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-6-(bromomethyl)-3-phenyl-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5S,6S)-6-(bromomethyl)-3-phenyl-3-azabicyclo[3.1.0]hexan-2-one (CID 146464452) is (1S,5S,6S)-6-(bromomethyl)-3-phenyl-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5S,6S)-6-(bromomethyl)-3-phenyl-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5S,6S)-6-(bromomethyl)-3-phenyl-3-azabicyclo[3.1.0]hexan-2-one is O=C1[C@H]2[C@H](CN1c1ccccc1)[C@@H]2CBr.
What is the InChIKey of (1S,5S,6S)-6-(bromomethyl)-3-phenyl-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is VKEBAWSFXVEEHA-HBNTYKKESA-N. The full InChI is InChI=1S/C12H12BrNO/c13-6-9-10-7-14(12(15)11(9)10)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-,10+,11+/m0/s1.
What are the key properties of (1S,5S,6S)-6-(bromomethyl)-3-phenyl-3-azabicyclo[3.1.0]hexan-2-one?
(1S,5S,6S)-6-(bromomethyl)-3-phenyl-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 266.14 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-6-(bromomethyl)-3-phenyl-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 146464452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).