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

C15H15N3O5 — CID 4187751

IUPAC3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]non-7-en-6-one
SMILESO=C1C=CC2([N+](=O)[O-])CN(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
InChIKeyCDMIBGNPCQFODQ-UHFFFAOYSA-N
MW317.30 g/mol
LogP1.06
Rot. Bonds4

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

3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]non-7-en-6-one (PubChem CID 4187751) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is 3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]non-7-en-6-one.

Molecular Properties

Compound Name3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]non-7-en-6-one
PubChem CID4187751
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]non-7-en-6-one
SMILESO=C1C=CC2([N+](=O)[O-])CN(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
InChIKeyCDMIBGNPCQFODQ-UHFFFAOYSA-N
XLogP1.06
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.06
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 3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]non-7-en-6-one?
The IUPAC name of 3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]non-7-en-6-one (CID 4187751) is 3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]non-7-en-6-one.
What is the SMILES notation for 3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]non-7-en-6-one?
The canonical SMILES for 3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]non-7-en-6-one is O=C1C=CC2([N+](=O)[O-])CN(Cc3ccccc3)CC1([N+](=O)[O-])C2.
What is the InChIKey of 3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]non-7-en-6-one?
The InChIKey is CDMIBGNPCQFODQ-UHFFFAOYSA-N. 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.
What are the key properties of 3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]non-7-en-6-one?
3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]non-7-en-6-one has a molecular weight of 317.30 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]non-7-en-6-one is sourced from PubChem (CID 4187751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).