3,3-difluoro-9-(3-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonane

C13H15F2N3O2 — CID 126835719

IUPAC3,3-difluoro-9-(3-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonane
SMILESO=[N+]([O-])c1cccnc1N1C2CCCC1CC(F)(F)C2
InChIInChI=1S/C13H15F2N3O2/c14-13(15)7-9-3-1-4-10(8-13)17(9)12-11(18(19)20)5-2-6-16-12/h2,5-6,9-10H,1,3-4,7-8H2
InChIKeyWIZNCVRKODGOJN-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.15
Rot. Bonds2

About 3,3-difluoro-9-(3-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonane

3,3-difluoro-9-(3-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonane (PubChem CID 126835719) has the molecular formula C13H15F2N3O2 and a molecular weight of 283.28 g/mol. Its IUPAC name is 3,3-difluoro-9-(3-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3,3-difluoro-9-(3-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonane
PubChem CID126835719
Molecular FormulaC13H15F2N3O2
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name3,3-difluoro-9-(3-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonane
SMILESO=[N+]([O-])c1cccnc1N1C2CCCC1CC(F)(F)C2
InChIInChI=1S/C13H15F2N3O2/c14-13(15)7-9-3-1-4-10(8-13)17(9)12-11(18(19)20)5-2-6-16-12/h2,5-6,9-10H,1,3-4,7-8H2
InChIKeyWIZNCVRKODGOJN-UHFFFAOYSA-N
XLogP3.15
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.15
H-Bond Donors ≤ 50
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-difluoro-9-(3-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonane with MolForge

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Related Compounds

(1R)-3-methyl-9-(3-nitro-2-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 126823562
2-(3,3-difluoropyrrolidin-1-yl)-3-nitropyridine
CID 86811016
[5-bromo-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol
CID 118393140
2-(2-methylaziridin-1-yl)-3-nitropyridine
CID 10921096
1-(3-nitro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16793756
1-(3-nitro-2-pyridinyl)piperidine-4-carbonitrile
CID 2806149
1-(3-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine
CID 133363140
2-[1-(3-nitro-2-pyridinyl)piperidin-3-yl]ethanol
CID 55064569
N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]acetamide
CID 49430968
1-[[(2S)-1-methylpiperidin-2-yl]methyl]-4-(3-nitro-2-pyridinyl)piperazine
CID 95309066
2-cyclopentyloxy-3-nitropyridine
CID 124707283
3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 22003999

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-9-(3-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 3,3-difluoro-9-(3-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonane (CID 126835719) is 3,3-difluoro-9-(3-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 3,3-difluoro-9-(3-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 3,3-difluoro-9-(3-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonane is O=[N+]([O-])c1cccnc1N1C2CCCC1CC(F)(F)C2.
What is the InChIKey of 3,3-difluoro-9-(3-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonane?
The InChIKey is WIZNCVRKODGOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O2/c14-13(15)7-9-3-1-4-10(8-13)17(9)12-11(18(19)20)5-2-6-16-12/h2,5-6,9-10H,1,3-4,7-8H2.
What are the key properties of 3,3-difluoro-9-(3-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonane?
3,3-difluoro-9-(3-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonane has a molecular weight of 283.28 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-9-(3-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 126835719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).