3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane

C12H16N4O2 — CID 115314559

IUPAC3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESO=[N+]([O-])c1cnccc1N1CCC2CCC(C1)N2
InChIInChI=1S/C12H16N4O2/c17-16(18)12-7-13-5-3-11(12)15-6-4-9-1-2-10(8-15)14-9/h3,5,7,9-10,14H,1-2,4,6,8H2
InChIKeyHLKBIUBWSJOVFS-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.32
Rot. Bonds2

About 3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane

3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 115314559) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
PubChem CID115314559
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESO=[N+]([O-])c1cnccc1N1CCC2CCC(C1)N2
InChIInChI=1S/C12H16N4O2/c17-16(18)12-7-13-5-3-11(12)15-6-4-9-1-2-10(8-15)14-9/h3,5,7,9-10,14H,1-2,4,6,8H2
InChIKeyHLKBIUBWSJOVFS-UHFFFAOYSA-N
XLogP1.32
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine
CID 115300967
3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314766
3-(3-bromo-5-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 103519680
1-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]ethanol
CID 113234220
3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile
CID 104713980
1-(3-nitro-4-pyridinyl)piperidin-4-one
CID 28889589
2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethanol
CID 62358308
2-[4-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]isoindole-1,3-dione
CID 77419824
[1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 69046948
3-pyridin-4-yl-3,9-diazabicyclo[4.2.1]nonane
CID 115314620
[4-(3-nitro-4-pyridinyl)morpholin-2-yl]methanamine
CID 114399426
6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-nitropyridine-2-carbonitrile
CID 103472601

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane (CID 115314559) is 3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane is O=[N+]([O-])c1cnccc1N1CCC2CCC(C1)N2.
What is the InChIKey of 3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is HLKBIUBWSJOVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c17-16(18)12-7-13-5-3-11(12)15-6-4-9-1-2-10(8-15)14-9/h3,5,7,9-10,14H,1-2,4,6,8H2.
What are the key properties of 3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane?
3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 248.29 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 115314559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).