3-(5-nitro-2-pyridinyl)-3,9-diazaspiro[5.5]undecane

C14H20N4O2 — CID 71302762

IUPAC3-(5-nitro-2-pyridinyl)-3,9-diazaspiro[5.5]undecane
SMILESO=[N+]([O-])c1ccc(N2CCC3(CCNCC3)CC2)nc1
InChIInChI=1S/C14H20N4O2/c19-18(20)12-1-2-13(16-11-12)17-9-5-14(6-10-17)3-7-15-8-4-14/h1-2,11,15H,3-10H2
InChIKeySYUYQTZIKSWREB-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.96
Rot. Bonds2

About 3-(5-nitro-2-pyridinyl)-3,9-diazaspiro[5.5]undecane

3-(5-nitro-2-pyridinyl)-3,9-diazaspiro[5.5]undecane (PubChem CID 71302762) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-(5-nitro-2-pyridinyl)-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(5-nitro-2-pyridinyl)-3,9-diazaspiro[5.5]undecane
PubChem CID71302762
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name3-(5-nitro-2-pyridinyl)-3,9-diazaspiro[5.5]undecane
SMILESO=[N+]([O-])c1ccc(N2CCC3(CCNCC3)CC2)nc1
InChIInChI=1S/C14H20N4O2/c19-18(20)12-1-2-13(16-11-12)17-9-5-14(6-10-17)3-7-15-8-4-14/h1-2,11,15H,3-10H2
InChIKeySYUYQTZIKSWREB-UHFFFAOYSA-N
XLogP1.96
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of 3-(5-nitro-2-pyridinyl)-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-(5-nitro-2-pyridinyl)-3,9-diazaspiro[5.5]undecane (CID 71302762) is 3-(5-nitro-2-pyridinyl)-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-(5-nitro-2-pyridinyl)-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-(5-nitro-2-pyridinyl)-3,9-diazaspiro[5.5]undecane is O=[N+]([O-])c1ccc(N2CCC3(CCNCC3)CC2)nc1.
What is the InChIKey of 3-(5-nitro-2-pyridinyl)-3,9-diazaspiro[5.5]undecane?
The InChIKey is SYUYQTZIKSWREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c19-18(20)12-1-2-13(16-11-12)17-9-5-14(6-10-17)3-7-15-8-4-14/h1-2,11,15H,3-10H2.
What are the key properties of 3-(5-nitro-2-pyridinyl)-3,9-diazaspiro[5.5]undecane?
3-(5-nitro-2-pyridinyl)-3,9-diazaspiro[5.5]undecane has a molecular weight of 276.34 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitro-2-pyridinyl)-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 71302762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).