IMPPAT Phytochemical information: 
1,2,4-Trimethyl-3-nitrobicyclo[3.3.1]nonan-9-one
1,2,4-Trimethyl-3-nitrobicyclo[3.3.1]nonan-9-one
Summary

SMILES: [O-][N+](=O)C1C(C)C2CCCC(C1C)(C2=O)C
InChI: InChI=1S/C12H19NO3/c1-7-9-5-4-6-12(3,11(9)14)8(2)10(7)13(15)16/h7-10H,4-6H2,1-3H3
InChIKey: YAQCJOZXWLXCHO-UHFFFAOYSA-N
DeepSMILES: [O-][N+]=O)CCC)CCCCCC8C))C6=O))C
Scaffold Graph/Node/Bond level: O=C1C2CCCC1CCC2
Scaffold Graph/Node level: OC1C2CCCC1CCC2
Scaffold Graph level: CC1C2CCCC1CCC2
Functional groups: C[N+](=O)[O-]; CC(=O)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic 1,3-dipolar compounds
ClassyFire Class: Allyl-type 1,3-dipolar organic compounds
ClassyFire Subclass: Organic nitro compounds
Synonymous chemical names:
1,2,4-Trimethyl-3-nitrobicyclo[3.3.1]nonan-9-one
External chemical identifiers:
CID:CID_565444
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1,2,4-Trimethyl-3-nitrobicyclo[3.3.1]nonan-9-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 225.29
Log P RDKit 2.29
Topological polar surface area (Å2) RDKit 60.21
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 12
Number of heavy atoms RDKit 16
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.42
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.92
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
1,2,4-Trimethyl-3-nitrobicyclo[3.3.1]nonan-9-one
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.51
1,2,4-Trimethyl-3-nitrobicyclo[3.3.1]nonan-9-one
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.86
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No