2-[(1R,5S)-6-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]acetate

C11H15N3O6 — CID 50937743

IUPAC2-[(1R,5S)-6-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]acetate
SMILESCC1=CC[C@]2([N+](=O)[O-])C[NH+](CC(=O)[O-])C[C@]1([N+](=O)[O-])C2
InChIInChI=1S/C11H15N3O6/c1-8-2-3-10(13(17)18)5-11(8,14(19)20)7-12(6-10)4-9(15)16/h2H,3-7H2,1H3,(H,15,16)/t10-,11-/m1/s1
InChIKeyNMQZLFDQZCKUJV-GHMZBOCLSA-N
MW285.26 g/mol
LogP-2.59
Rot. Bonds4

About 2-[(1R,5S)-6-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]acetate

2-[(1R,5S)-6-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]acetate (PubChem CID 50937743) has the molecular formula C11H15N3O6 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-[(1R,5S)-6-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]acetate.

Molecular Properties

Compound Name2-[(1R,5S)-6-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]acetate
PubChem CID50937743
Molecular FormulaC11H15N3O6
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name2-[(1R,5S)-6-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]acetate
SMILESCC1=CC[C@]2([N+](=O)[O-])C[NH+](CC(=O)[O-])C[C@]1([N+](=O)[O-])C2
InChIInChI=1S/C11H15N3O6/c1-8-2-3-10(13(17)18)5-11(8,14(19)20)7-12(6-10)4-9(15)16/h2H,3-7H2,1H3,(H,15,16)/t10-,11-/m1/s1
InChIKeyNMQZLFDQZCKUJV-GHMZBOCLSA-N
XLogP-2.59
TPSA130.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 5-2.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 2-[(1R,5S)-6-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]acetate?
The IUPAC name of 2-[(1R,5S)-6-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]acetate (CID 50937743) is 2-[(1R,5S)-6-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]acetate.
What is the SMILES notation for 2-[(1R,5S)-6-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]acetate?
The canonical SMILES for 2-[(1R,5S)-6-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]acetate is CC1=CC[C@]2([N+](=O)[O-])C[NH+](CC(=O)[O-])C[C@]1([N+](=O)[O-])C2.
What is the InChIKey of 2-[(1R,5S)-6-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]acetate?
The InChIKey is NMQZLFDQZCKUJV-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H15N3O6/c1-8-2-3-10(13(17)18)5-11(8,14(19)20)7-12(6-10)4-9(15)16/h2H,3-7H2,1H3,(H,15,16)/t10-,11-/m1/s1.
What are the key properties of 2-[(1R,5S)-6-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]acetate?
2-[(1R,5S)-6-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]acetate has a molecular weight of 285.26 g/mol, XLogP of -2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-6-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]acetate is sourced from PubChem (CID 50937743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).