(1R,5R,6R)-6-(2-bromophenyl)-3-azabicyclo[3.2.0]heptane

C12H14BrN — CID 125455003

IUPAC(1R,5R,6R)-6-(2-bromophenyl)-3-azabicyclo[3.2.0]heptane
SMILESBrc1ccccc1[C@@H]1C[C@H]2CNC[C@@H]21
InChIInChI=1S/C12H14BrN/c13-12-4-2-1-3-9(12)10-5-8-6-14-7-11(8)10/h1-4,8,10-11,14H,5-7H2/t8-,10-,11-/m0/s1
InChIKeyXKEJMVACSVUNHR-LSJOCFKGSA-N
MW252.15 g/mol
LogP2.77
Rot. Bonds1

About (1R,5R,6R)-6-(2-bromophenyl)-3-azabicyclo[3.2.0]heptane

(1R,5R,6R)-6-(2-bromophenyl)-3-azabicyclo[3.2.0]heptane (PubChem CID 125455003) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is (1R,5R,6R)-6-(2-bromophenyl)-3-azabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name(1R,5R,6R)-6-(2-bromophenyl)-3-azabicyclo[3.2.0]heptane
PubChem CID125455003
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC Name(1R,5R,6R)-6-(2-bromophenyl)-3-azabicyclo[3.2.0]heptane
SMILESBrc1ccccc1[C@@H]1C[C@H]2CNC[C@@H]21
InChIInChI=1S/C12H14BrN/c13-12-4-2-1-3-9(12)10-5-8-6-14-7-11(8)10/h1-4,8,10-11,14H,5-7H2/t8-,10-,11-/m0/s1
InChIKeyXKEJMVACSVUNHR-LSJOCFKGSA-N
XLogP2.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-6-(2-bromophenyl)-3-azabicyclo[3.2.0]heptane?
The IUPAC name of (1R,5R,6R)-6-(2-bromophenyl)-3-azabicyclo[3.2.0]heptane (CID 125455003) is (1R,5R,6R)-6-(2-bromophenyl)-3-azabicyclo[3.2.0]heptane.
What is the SMILES notation for (1R,5R,6R)-6-(2-bromophenyl)-3-azabicyclo[3.2.0]heptane?
The canonical SMILES for (1R,5R,6R)-6-(2-bromophenyl)-3-azabicyclo[3.2.0]heptane is Brc1ccccc1[C@@H]1C[C@H]2CNC[C@@H]21.
What is the InChIKey of (1R,5R,6R)-6-(2-bromophenyl)-3-azabicyclo[3.2.0]heptane?
The InChIKey is XKEJMVACSVUNHR-LSJOCFKGSA-N. The full InChI is InChI=1S/C12H14BrN/c13-12-4-2-1-3-9(12)10-5-8-6-14-7-11(8)10/h1-4,8,10-11,14H,5-7H2/t8-,10-,11-/m0/s1.
What are the key properties of (1R,5R,6R)-6-(2-bromophenyl)-3-azabicyclo[3.2.0]heptane?
(1R,5R,6R)-6-(2-bromophenyl)-3-azabicyclo[3.2.0]heptane has a molecular weight of 252.15 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-6-(2-bromophenyl)-3-azabicyclo[3.2.0]heptane is sourced from PubChem (CID 125455003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).