3,8,9-trimethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene

C11H17N3O4 — CID 4115153

IUPAC3,8,9-trimethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene
SMILESCC1C=CC2([N+](=O)[O-])CN(C)CC1([N+](=O)[O-])C2C
InChIInChI=1S/C11H17N3O4/c1-8-4-5-10(13(15)16)6-12(3)7-11(8,9(10)2)14(17)18/h4-5,8-9H,6-7H2,1-3H3
InChIKeyODIZRZKFOUMOQL-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.80
Rot. Bonds2

About 3,8,9-trimethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene

3,8,9-trimethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene (PubChem CID 4115153) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3,8,9-trimethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name3,8,9-trimethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene
PubChem CID4115153
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name3,8,9-trimethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene
SMILESCC1C=CC2([N+](=O)[O-])CN(C)CC1([N+](=O)[O-])C2C
InChIInChI=1S/C11H17N3O4/c1-8-4-5-10(13(15)16)6-12(3)7-11(8,9(10)2)14(17)18/h4-5,8-9H,6-7H2,1-3H3
InChIKeyODIZRZKFOUMOQL-UHFFFAOYSA-N
XLogP0.80
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

1-methyl-3,3-dinitroazetidine
CID 88534952
1,5-dimethyl-7,7-dinitro-1,5-diazocan-3-one
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1,4,6-trimethyl-6-nitro-5,7-dihydro-1,4-diazepine
CID 90956731
1,3,5,6-tetramethyl-3-azabicyclo[3.1.0]hexane
CID 167503016
(3aR,4R,9bS)-2-methyl-3a,8-dinitro-4-(trifluoromethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole
CID 102583597
(3aR,4S,9bS)-2-methyl-3a,8-dinitro-4-(trifluoromethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole
CID 102583617
6-methyl-2-(4-nitrophenyl)-2,6-diazaspiro[3.3]heptane
CID 154969076
(3S,5S)-1,3-dimethyl-5-nitro-5-phenylpiperidin-2-one
CID 87467622
3-hydroxy-1-methyl-5-nitro-5-phenylpiperidin-2-one
CID 59438453
2-methyl-3-nitro-3,4-dihydropyrazol-1-ium
CID 173057194
4,5-dimethyl-4-nitrocyclohexene
CID 163844382
2-methyl-4-nitro-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one
CID 122374287

Frequently Asked Questions

What is the IUPAC name of 3,8,9-trimethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 3,8,9-trimethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene (CID 4115153) is 3,8,9-trimethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 3,8,9-trimethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 3,8,9-trimethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene is CC1C=CC2([N+](=O)[O-])CN(C)CC1([N+](=O)[O-])C2C.
What is the InChIKey of 3,8,9-trimethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene?
The InChIKey is ODIZRZKFOUMOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-8-4-5-10(13(15)16)6-12(3)7-11(8,9(10)2)14(17)18/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 3,8,9-trimethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene?
3,8,9-trimethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene has a molecular weight of 255.27 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,9-trimethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 4115153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).