2-(4-nitrocyclohexyl)-7-azabicyclo[2.2.1]heptane

C12H20N2O2 — CID 90974583

IUPAC2-(4-nitrocyclohexyl)-7-azabicyclo[2.2.1]heptane
SMILESO=[N+]([O-])C1CCC(C2CC3CCC2N3)CC1
InChIInChI=1S/C12H20N2O2/c15-14(16)10-4-1-8(2-5-10)11-7-9-3-6-12(11)13-9/h8-13H,1-7H2
InChIKeyNIEIXBSSRKJTJT-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.96
Rot. Bonds2

About 2-(4-nitrocyclohexyl)-7-azabicyclo[2.2.1]heptane

2-(4-nitrocyclohexyl)-7-azabicyclo[2.2.1]heptane (PubChem CID 90974583) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(4-nitrocyclohexyl)-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(4-nitrocyclohexyl)-7-azabicyclo[2.2.1]heptane
PubChem CID90974583
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-(4-nitrocyclohexyl)-7-azabicyclo[2.2.1]heptane
SMILESO=[N+]([O-])C1CCC(C2CC3CCC2N3)CC1
InChIInChI=1S/C12H20N2O2/c15-14(16)10-4-1-8(2-5-10)11-7-9-3-6-12(11)13-9/h8-13H,1-7H2
InChIKeyNIEIXBSSRKJTJT-UHFFFAOYSA-N
XLogP1.96
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(4-nitrocyclohexyl)-7-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-(4-nitrocyclohexyl)-7-azabicyclo[2.2.1]heptane (CID 90974583) is 2-(4-nitrocyclohexyl)-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(4-nitrocyclohexyl)-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(4-nitrocyclohexyl)-7-azabicyclo[2.2.1]heptane is O=[N+]([O-])C1CCC(C2CC3CCC2N3)CC1.
What is the InChIKey of 2-(4-nitrocyclohexyl)-7-azabicyclo[2.2.1]heptane?
The InChIKey is NIEIXBSSRKJTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c15-14(16)10-4-1-8(2-5-10)11-7-9-3-6-12(11)13-9/h8-13H,1-7H2.
What are the key properties of 2-(4-nitrocyclohexyl)-7-azabicyclo[2.2.1]heptane?
2-(4-nitrocyclohexyl)-7-azabicyclo[2.2.1]heptane has a molecular weight of 224.30 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrocyclohexyl)-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 90974583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).