(1S,5R)-3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]nonan-7-one

C15H17N3O5 — CID 7044924

IUPAC(1S,5R)-3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]nonan-7-one
SMILESO=C1C[C@]2([N+](=O)[O-])CN(Cc3ccccc3)C[C@]([N+](=O)[O-])(C1)C2
InChIInChI=1S/C15H17N3O5/c19-13-6-14(17(20)21)9-15(7-13,18(22)23)11-16(10-14)8-12-4-2-1-3-5-12/h1-5H,6-11H2/t14-,15+
InChIKeyDSDQBMZGTLAVMG-GASCZTMLSA-N
MW319.32 g/mol
LogP1.29
Rot. Bonds4

About (1S,5R)-3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]nonan-7-one

(1S,5R)-3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]nonan-7-one (PubChem CID 7044924) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is (1S,5R)-3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]nonan-7-one
PubChem CID7044924
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name(1S,5R)-3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]nonan-7-one
SMILESO=C1C[C@]2([N+](=O)[O-])CN(Cc3ccccc3)C[C@]([N+](=O)[O-])(C1)C2
InChIInChI=1S/C15H17N3O5/c19-13-6-14(17(20)21)9-15(7-13,18(22)23)11-16(10-14)8-12-4-2-1-3-5-12/h1-5H,6-11H2/t14-,15+
InChIKeyDSDQBMZGTLAVMG-GASCZTMLSA-N
XLogP1.29
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]nonan-7-one?
The IUPAC name of (1S,5R)-3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]nonan-7-one (CID 7044924) is (1S,5R)-3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for (1S,5R)-3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]nonan-7-one is O=C1C[C@]2([N+](=O)[O-])CN(Cc3ccccc3)C[C@]([N+](=O)[O-])(C1)C2.
What is the InChIKey of (1S,5R)-3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]nonan-7-one?
The InChIKey is DSDQBMZGTLAVMG-GASCZTMLSA-N. The full InChI is InChI=1S/C15H17N3O5/c19-13-6-14(17(20)21)9-15(7-13,18(22)23)11-16(10-14)8-12-4-2-1-3-5-12/h1-5H,6-11H2/t14-,15+.
What are the key properties of (1S,5R)-3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]nonan-7-one?
(1S,5R)-3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]nonan-7-one has a molecular weight of 319.32 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 7044924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).