3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-7-en-6-one

C15H16N3O5+ — CID 4188218

IUPAC3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-7-en-6-one
SMILESO=C1C=CC2([N+](=O)[O-])C[NH+](Cc3ccccc3)CC1([N+](=O)[O-])C2
InChIInChI=1S/C15H15N3O5/c19-13-6-7-14(17(20)21)9-15(13,18(22)23)11-16(10-14)8-12-4-2-1-3-5-12/h1-7H,8-11H2/p+1
InChIKeyCDMIBGNPCQFODQ-UHFFFAOYSA-O
MW318.31 g/mol
LogP-0.35
Rot. Bonds4

About 3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-7-en-6-one

3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-7-en-6-one (PubChem CID 4188218) has the molecular formula C15H16N3O5+ and a molecular weight of 318.31 g/mol. Its IUPAC name is 3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-7-en-6-one.

Molecular Properties

Compound Name3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-7-en-6-one
PubChem CID4188218
Molecular FormulaC15H16N3O5+
Molecular Weight318.31 g/mol
Exact Mass318.11
IUPAC Name3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-7-en-6-one
SMILESO=C1C=CC2([N+](=O)[O-])C[NH+](Cc3ccccc3)CC1([N+](=O)[O-])C2
InChIInChI=1S/C15H15N3O5/c19-13-6-7-14(17(20)21)9-15(13,18(22)23)11-16(10-14)8-12-4-2-1-3-5-12/h1-7H,8-11H2/p+1
InChIKeyCDMIBGNPCQFODQ-UHFFFAOYSA-O
XLogP-0.35
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 5-0.35
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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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-7-en-6-one?
The IUPAC name of 3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-7-en-6-one (CID 4188218) is 3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-7-en-6-one.
What is the SMILES notation for 3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-7-en-6-one?
The canonical SMILES for 3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-7-en-6-one is O=C1C=CC2([N+](=O)[O-])C[NH+](Cc3ccccc3)CC1([N+](=O)[O-])C2.
What is the InChIKey of 3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-7-en-6-one?
The InChIKey is CDMIBGNPCQFODQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15N3O5/c19-13-6-7-14(17(20)21)9-15(13,18(22)23)11-16(10-14)8-12-4-2-1-3-5-12/h1-7H,8-11H2/p+1.
What are the key properties of 3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-7-en-6-one?
3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-7-en-6-one has a molecular weight of 318.31 g/mol, XLogP of -0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-7-en-6-one is sourced from PubChem (CID 4188218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).