(1R,5R)-2-benzyl-4,4-dichloro-2-azabicyclo[3.3.1]nonane-3,6-dione

C15H15Cl2NO2 — CID 10710205

IUPAC(1R,5R)-2-benzyl-4,4-dichloro-2-azabicyclo[3.3.1]nonane-3,6-dione
SMILESO=C1CC[C@@H]2C[C@H]1C(Cl)(Cl)C(=O)N2Cc1ccccc1
InChIInChI=1S/C15H15Cl2NO2/c16-15(17)12-8-11(6-7-13(12)19)18(14(15)20)9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12-/m1/s1
InChIKeyIBTKRNNOLOZJBC-VXGBXAGGSA-N
MW312.20 g/mol
LogP2.94
Rot. Bonds2

About (1R,5R)-2-benzyl-4,4-dichloro-2-azabicyclo[3.3.1]nonane-3,6-dione

(1R,5R)-2-benzyl-4,4-dichloro-2-azabicyclo[3.3.1]nonane-3,6-dione (PubChem CID 10710205) has the molecular formula C15H15Cl2NO2 and a molecular weight of 312.20 g/mol. Its IUPAC name is (1R,5R)-2-benzyl-4,4-dichloro-2-azabicyclo[3.3.1]nonane-3,6-dione.

Molecular Properties

Compound Name(1R,5R)-2-benzyl-4,4-dichloro-2-azabicyclo[3.3.1]nonane-3,6-dione
PubChem CID10710205
Molecular FormulaC15H15Cl2NO2
Molecular Weight312.20 g/mol
Exact Mass311.05
IUPAC Name(1R,5R)-2-benzyl-4,4-dichloro-2-azabicyclo[3.3.1]nonane-3,6-dione
SMILESO=C1CC[C@@H]2C[C@H]1C(Cl)(Cl)C(=O)N2Cc1ccccc1
InChIInChI=1S/C15H15Cl2NO2/c16-15(17)12-8-11(6-7-13(12)19)18(14(15)20)9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12-/m1/s1
InChIKeyIBTKRNNOLOZJBC-VXGBXAGGSA-N
XLogP2.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1R,5R)-2-benzyl-4,4-dichloro-2-azabicyclo[3.3.1]nonane-3,6-dione?
The IUPAC name of (1R,5R)-2-benzyl-4,4-dichloro-2-azabicyclo[3.3.1]nonane-3,6-dione (CID 10710205) is (1R,5R)-2-benzyl-4,4-dichloro-2-azabicyclo[3.3.1]nonane-3,6-dione.
What is the SMILES notation for (1R,5R)-2-benzyl-4,4-dichloro-2-azabicyclo[3.3.1]nonane-3,6-dione?
The canonical SMILES for (1R,5R)-2-benzyl-4,4-dichloro-2-azabicyclo[3.3.1]nonane-3,6-dione is O=C1CC[C@@H]2C[C@H]1C(Cl)(Cl)C(=O)N2Cc1ccccc1.
What is the InChIKey of (1R,5R)-2-benzyl-4,4-dichloro-2-azabicyclo[3.3.1]nonane-3,6-dione?
The InChIKey is IBTKRNNOLOZJBC-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H15Cl2NO2/c16-15(17)12-8-11(6-7-13(12)19)18(14(15)20)9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12-/m1/s1.
What are the key properties of (1R,5R)-2-benzyl-4,4-dichloro-2-azabicyclo[3.3.1]nonane-3,6-dione?
(1R,5R)-2-benzyl-4,4-dichloro-2-azabicyclo[3.3.1]nonane-3,6-dione has a molecular weight of 312.20 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-2-benzyl-4,4-dichloro-2-azabicyclo[3.3.1]nonane-3,6-dione is sourced from PubChem (CID 10710205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).