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

C15H18N3O5+ — CID 7044923

IUPAC(1S,5R)-3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]nonan-7-one
SMILESO=C1C[C@]2([N+](=O)[O-])C[NH+](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/p+1/t14-,15+
InChIKeyDSDQBMZGTLAVMG-GASCZTMLSA-O
MW320.32 g/mol
LogP-0.13
Rot. Bonds4

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

(1S,5R)-3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]nonan-7-one (PubChem CID 7044923) has the molecular formula C15H18N3O5+ and a molecular weight of 320.32 g/mol. Its IUPAC name is (1S,5R)-3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]nonan-7-one
PubChem CID7044923
Molecular FormulaC15H18N3O5+
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name(1S,5R)-3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]nonan-7-one
SMILESO=C1C[C@]2([N+](=O)[O-])C[NH+](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/p+1/t14-,15+
InChIKeyDSDQBMZGTLAVMG-GASCZTMLSA-O
XLogP-0.13
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

7-Benzyl-1,5-dinitro-3,7-diazabicyclo[3.3.1]nonan-2-one
CID 129871672
7-(3-Methylbenzyl)-1,5-dinitro-3,7-diazabicyclo[3.3.1]nonan-2-one
CID 129871900
3-Benzyl-1,5-dinitro-3-azabicyclo[3.3.1]nonan-7-one
CID 4177416
1,5-Dinitro-7-benzyl-7-azabicyclo[3.3.1]non-3-en-2-one
CID 4187751
(1S,5R,9R)-3-benzyl-1,5-dinitro-9-(2-oxopropyl)-3-azoniabicyclo[3.3.1]non-7-en-6-one
CID 2338463
3-Benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-7-en-6-one
CID 4188218
3-Benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]nonan-7-one
CID 4196213
(1S,5R)-3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]nonan-7-one
CID 7044924
(2R,3S,5R,6S)-3,5-dinitro-2,6-diphenylpiperidin-1-ium-4-one
CID 7277285
(2S,3R,5S,6S)-3,5-dinitro-2,6-diphenylpiperidin-1-ium-4-one
CID 7277288
(2S,3R,5R,6R)-3,5-dinitro-2,6-diphenylpiperidin-1-ium-4-one
CID 7277291
(2S,3R,5R,6S)-3,5-dinitro-2,6-diphenylpiperidin-1-ium-4-one
CID 7277297

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]nonan-7-one?
The IUPAC name of (1S,5R)-3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]nonan-7-one (CID 7044923) is (1S,5R)-3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for (1S,5R)-3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]nonan-7-one is O=C1C[C@]2([N+](=O)[O-])C[NH+](Cc3ccccc3)C[C@]([N+](=O)[O-])(C1)C2.
What is the InChIKey of (1S,5R)-3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]nonan-7-one?
The InChIKey is DSDQBMZGTLAVMG-GASCZTMLSA-O. 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/p+1/t14-,15+.
What are the key properties of (1S,5R)-3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]nonan-7-one?
(1S,5R)-3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]nonan-7-one has a molecular weight of 320.32 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 7044923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).