(1R,4R)-8-azatricyclo[6.3.1.04,12]dodecane;2,4,6-trinitrophenol

C17H22N4O7 — CID 71299516

IUPAC(1R,4R)-8-azatricyclo[6.3.1.04,12]dodecane;2,4,6-trinitrophenol
SMILESC1C[C@H]2CC[C@@H]3CCCN(C1)C23.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H19N.C6H3N3O7/c1-3-9-5-6-10-4-2-8-12(7-1)11(9)10;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h9-11H,1-8H2;1-2,10H/t9-,10-;/m0./s1
InChIKeyHYIQHNCUBKQACW-IYPAPVHQSA-N
MW394.38 g/mol
LogP3.39
Rot. Bonds3

About (1R,4R)-8-azatricyclo[6.3.1.04,12]dodecane;2,4,6-trinitrophenol

(1R,4R)-8-azatricyclo[6.3.1.04,12]dodecane;2,4,6-trinitrophenol (PubChem CID 71299516) has the molecular formula C17H22N4O7 and a molecular weight of 394.38 g/mol. Its IUPAC name is (1R,4R)-8-azatricyclo[6.3.1.04,12]dodecane;2,4,6-trinitrophenol.

Molecular Properties

Compound Name(1R,4R)-8-azatricyclo[6.3.1.04,12]dodecane;2,4,6-trinitrophenol
PubChem CID71299516
Molecular FormulaC17H22N4O7
Molecular Weight394.38 g/mol
Exact Mass394.15
IUPAC Name(1R,4R)-8-azatricyclo[6.3.1.04,12]dodecane;2,4,6-trinitrophenol
SMILESC1C[C@H]2CC[C@@H]3CCCN(C1)C23.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H19N.C6H3N3O7/c1-3-9-5-6-10-4-2-8-12(7-1)11(9)10;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h9-11H,1-8H2;1-2,10H/t9-,10-;/m0./s1
InChIKeyHYIQHNCUBKQACW-IYPAPVHQSA-N
XLogP3.39
TPSA152.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,4R)-8-azatricyclo[6.3.1.04,12]dodecane;2,4,6-trinitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclohexylpiperidine;2,4,6-trinitrophenol
CID 72942902
thorium;2,4,6-trinitrophenol
CID 88723018
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol
CID 71337810
cobalt;2,4,6-trinitrophenol
CID 88826081
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
1,4-bis(2-chloroethyl)piperazine;2,4,6-trinitrophenol
CID 54605664
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-8-azatricyclo[6.3.1.04,12]dodecane;2,4,6-trinitrophenol?
The IUPAC name of (1R,4R)-8-azatricyclo[6.3.1.04,12]dodecane;2,4,6-trinitrophenol (CID 71299516) is (1R,4R)-8-azatricyclo[6.3.1.04,12]dodecane;2,4,6-trinitrophenol.
What is the SMILES notation for (1R,4R)-8-azatricyclo[6.3.1.04,12]dodecane;2,4,6-trinitrophenol?
The canonical SMILES for (1R,4R)-8-azatricyclo[6.3.1.04,12]dodecane;2,4,6-trinitrophenol is C1C[C@H]2CC[C@@H]3CCCN(C1)C23.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of (1R,4R)-8-azatricyclo[6.3.1.04,12]dodecane;2,4,6-trinitrophenol?
The InChIKey is HYIQHNCUBKQACW-IYPAPVHQSA-N. The full InChI is InChI=1S/C11H19N.C6H3N3O7/c1-3-9-5-6-10-4-2-8-12(7-1)11(9)10;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h9-11H,1-8H2;1-2,10H/t9-,10-;/m0./s1.
What are the key properties of (1R,4R)-8-azatricyclo[6.3.1.04,12]dodecane;2,4,6-trinitrophenol?
(1R,4R)-8-azatricyclo[6.3.1.04,12]dodecane;2,4,6-trinitrophenol has a molecular weight of 394.38 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-8-azatricyclo[6.3.1.04,12]dodecane;2,4,6-trinitrophenol is sourced from PubChem (CID 71299516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).