(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(hydroxymethyl)-3-phenyl-3-azabicyclo[3.1.0]hexan-2-one
CID 115009727
2-oxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009749
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
3-(2-bromophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 115009765
6-(hydroxymethyl)-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 115009739
6-amino-3-(3-bromophenyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 115009745
6-(aminomethyl)-3-(2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 115009760
3-phenyl-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
CID 84771045
(3R,4S)-3-chloro-4-methyl-1-phenylpyrrolidin-2-one
CID 14417049
(3S,4S)-4-amino-5-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 167011785
4-phenyl-4-azatricyclo[6.2.1.02,7]undec-9-en-3-one
CID 172820140
3,5-diphenyl-1,3-oxazolidin-2-one
CID 568810

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).