6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-nitropyridine-2-carbonitrile

C13H15N5O2 — CID 103472601

IUPAC6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(N2CCC3CCC(C2)N3)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O2/c14-7-11-12(18(19)20)3-4-13(16-11)17-6-5-9-1-2-10(8-17)15-9/h3-4,9-10,15H,1-2,5-6,8H2
InChIKeyAXQSKXDSXSWWCY-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.19
Rot. Bonds2

About 6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-nitropyridine-2-carbonitrile

6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-nitropyridine-2-carbonitrile (PubChem CID 103472601) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-nitropyridine-2-carbonitrile
PubChem CID103472601
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(N2CCC3CCC(C2)N3)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O2/c14-7-11-12(18(19)20)3-4-13(16-11)17-6-5-9-1-2-10(8-17)15-9/h3-4,9-10,15H,1-2,5-6,8H2
InChIKeyAXQSKXDSXSWWCY-UHFFFAOYSA-N
XLogP1.19
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-(4-hydroxy-3-methylpiperidin-1-yl)-3-nitropyridine-2-carbonitrile
CID 103473000
6-(3-aminopiperidin-1-yl)-3-nitropyridine-2-carbonitrile
CID 103472225
3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile
CID 104713980
3-nitro-6-piperidin-1-ylpyridine-2-carbonitrile
CID 133499892
3-[1-(6-cyano-5-nitro-2-pyridinyl)pyrrolidin-3-yl]propanoic acid
CID 103470056
6-[3-(1-aminoethyl)piperidin-1-yl]-3-nitropyridine-2-carbonitrile
CID 103472343
3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314559
6-[4-methyl-4-(methylamino)piperidin-1-yl]-3-nitropyridine-2-carbonitrile
CID 103472568
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
6-(2-ethylpiperidin-1-yl)-3-nitropyridine-2-carbonitrile
CID 133499900
6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-nitropyridine-2-carbonitrile
CID 103472222

Frequently Asked Questions

What is the IUPAC name of 6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-nitropyridine-2-carbonitrile (CID 103472601) is 6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-nitropyridine-2-carbonitrile is N#Cc1nc(N2CCC3CCC(C2)N3)ccc1[N+](=O)[O-].
What is the InChIKey of 6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-nitropyridine-2-carbonitrile?
The InChIKey is AXQSKXDSXSWWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c14-7-11-12(18(19)20)3-4-13(16-11)17-6-5-9-1-2-10(8-17)15-9/h3-4,9-10,15H,1-2,5-6,8H2.
What are the key properties of 6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-nitropyridine-2-carbonitrile?
6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-nitropyridine-2-carbonitrile has a molecular weight of 273.30 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103472601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).