3-(3-fluoro-5-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane

C13H16FN3O2 — CID 115314555

IUPAC3-(3-fluoro-5-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESO=[N+]([O-])c1cc(F)cc(N2CCC3CCC(C2)N3)c1
InChIInChI=1S/C13H16FN3O2/c14-9-5-12(7-13(6-9)17(18)19)16-4-3-10-1-2-11(8-16)15-10/h5-7,10-11,15H,1-4,8H2
InChIKeyYPYLFJHYQYQJGO-UHFFFAOYSA-N
MW265.29 g/mol
LogP2.06
Rot. Bonds2

About 3-(3-fluoro-5-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane

3-(3-fluoro-5-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 115314555) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 3-(3-fluoro-5-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(3-fluoro-5-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
PubChem CID115314555
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name3-(3-fluoro-5-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESO=[N+]([O-])c1cc(F)cc(N2CCC3CCC(C2)N3)c1
InChIInChI=1S/C13H16FN3O2/c14-9-5-12(7-13(6-9)17(18)19)16-4-3-10-1-2-11(8-16)15-10/h5-7,10-11,15H,1-4,8H2
InChIKeyYPYLFJHYQYQJGO-UHFFFAOYSA-N
XLogP2.06
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-fluoro-5-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane 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

(3R)-1-(3-fluoro-5-nitrophenyl)piperidin-3-amine
CID 102986457
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-fluoro-5-nitrophenyl)methanone
CID 81486327
1-(3-fluoro-5-nitrophenyl)pyrrolidine
CID 22636164
4-(3-fluoro-5-nitrophenyl)piperazine-2,6-dione
CID 80748576
4-(3-fluoro-5-nitrophenyl)morpholine-2-carbonitrile
CID 80748458
1-(3-fluoro-5-nitrophenyl)-4-methylpiperidin-4-ol
CID 81115093
1-(3-fluoro-5-nitrophenyl)-2-methylpiperidine-4-carboxylic acid
CID 106742659
3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314574
4-(3-fluoro-5-nitrophenyl)-2,2,6,6-tetramethylmorpholine
CID 102745011
4-(3-fluoro-5-nitrophenyl)-2,2,6-trimethylmorpholine
CID 80751861
3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314766
4-(3-fluoro-5-nitrophenyl)-1,4-thiazepane 1,1-dioxide
CID 114083623

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(3-fluoro-5-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane (CID 115314555) is 3-(3-fluoro-5-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(3-fluoro-5-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(3-fluoro-5-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane is O=[N+]([O-])c1cc(F)cc(N2CCC3CCC(C2)N3)c1.
What is the InChIKey of 3-(3-fluoro-5-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is YPYLFJHYQYQJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c14-9-5-12(7-13(6-9)17(18)19)16-4-3-10-1-2-11(8-16)15-10/h5-7,10-11,15H,1-4,8H2.
What are the key properties of 3-(3-fluoro-5-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane?
3-(3-fluoro-5-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 265.29 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 115314555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).