(1S,5S)-6,6-dibromo-3-azabicyclo[3.1.0]hexane

C5H7Br2N — CID 125424367

IUPAC(1S,5S)-6,6-dibromo-3-azabicyclo[3.1.0]hexane
SMILESBrC1(Br)[C@@H]2CNC[C@H]21
InChIInChI=1S/C5H7Br2N/c6-5(7)3-1-8-2-4(3)5/h3-4,8H,1-2H2/t3-,4-/m1/s1
InChIKeyABURLYYXXXDZKZ-QWWZWVQMSA-N
MW240.93 g/mol
LogP1.32
Rot. Bonds

About (1S,5S)-6,6-dibromo-3-azabicyclo[3.1.0]hexane

(1S,5S)-6,6-dibromo-3-azabicyclo[3.1.0]hexane (PubChem CID 125424367) has the molecular formula C5H7Br2N and a molecular weight of 240.93 g/mol. Its IUPAC name is (1S,5S)-6,6-dibromo-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5S)-6,6-dibromo-3-azabicyclo[3.1.0]hexane
PubChem CID125424367
Molecular FormulaC5H7Br2N
Molecular Weight240.93 g/mol
Exact Mass238.89
IUPAC Name(1S,5S)-6,6-dibromo-3-azabicyclo[3.1.0]hexane
SMILESBrC1(Br)[C@@H]2CNC[C@H]21
InChIInChI=1S/C5H7Br2N/c6-5(7)3-1-8-2-4(3)5/h3-4,8H,1-2H2/t3-,4-/m1/s1
InChIKeyABURLYYXXXDZKZ-QWWZWVQMSA-N
XLogP1.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.93
LogP ≤ 51.32
H-Bond Donors ≤ 51
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)-6,6-dibromo-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5S)-6,6-dibromo-3-azabicyclo[3.1.0]hexane (CID 125424367) is (1S,5S)-6,6-dibromo-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5S)-6,6-dibromo-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5S)-6,6-dibromo-3-azabicyclo[3.1.0]hexane is BrC1(Br)[C@@H]2CNC[C@H]21.
What is the InChIKey of (1S,5S)-6,6-dibromo-3-azabicyclo[3.1.0]hexane?
The InChIKey is ABURLYYXXXDZKZ-QWWZWVQMSA-N. The full InChI is InChI=1S/C5H7Br2N/c6-5(7)3-1-8-2-4(3)5/h3-4,8H,1-2H2/t3-,4-/m1/s1.
What are the key properties of (1S,5S)-6,6-dibromo-3-azabicyclo[3.1.0]hexane?
(1S,5S)-6,6-dibromo-3-azabicyclo[3.1.0]hexane has a molecular weight of 240.93 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6,6-dibromo-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 125424367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).