magnesium 2-nitrocyclohexan-1-one

C6H9MgNO3+2 — CID 21425109

IUPACmagnesium 2-nitrocyclohexan-1-one
SMILESO=C1CCCCC1[N+](=O)[O-].[Mg+2]
InChIInChI=1S/C6H9NO3.Mg/c8-6-4-2-1-3-5(6)7(9)10;/h5H,1-4H2;/q;+2
InChIKeyAIAGQJIIDBKHJY-UHFFFAOYSA-N
MW167.45 g/mol
LogP0.39
Rot. Bonds1

About magnesium 2-nitrocyclohexan-1-one

magnesium 2-nitrocyclohexan-1-one (PubChem CID 21425109) has the molecular formula C6H9MgNO3+2 and a molecular weight of 167.45 g/mol. Its IUPAC name is magnesium 2-nitrocyclohexan-1-one.

Molecular Properties

Compound Namemagnesium 2-nitrocyclohexan-1-one
PubChem CID21425109
Molecular FormulaC6H9MgNO3+2
Molecular Weight167.45 g/mol
Exact Mass167.04
IUPAC Namemagnesium 2-nitrocyclohexan-1-one
SMILESO=C1CCCCC1[N+](=O)[O-].[Mg+2]
InChIInChI=1S/C6H9NO3.Mg/c8-6-4-2-1-3-5(6)7(9)10;/h5H,1-4H2;/q;+2
InChIKeyAIAGQJIIDBKHJY-UHFFFAOYSA-N
XLogP0.39
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.45
LogP ≤ 50.39
H-Bond Donors ≤ 50
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 magnesium 2-nitrocyclohexan-1-one?
The IUPAC name of magnesium 2-nitrocyclohexan-1-one (CID 21425109) is magnesium 2-nitrocyclohexan-1-one.
What is the SMILES notation for magnesium 2-nitrocyclohexan-1-one?
The canonical SMILES for magnesium 2-nitrocyclohexan-1-one is O=C1CCCCC1[N+](=O)[O-].[Mg+2].
What is the InChIKey of magnesium 2-nitrocyclohexan-1-one?
The InChIKey is AIAGQJIIDBKHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3.Mg/c8-6-4-2-1-3-5(6)7(9)10;/h5H,1-4H2;/q;+2.
What are the key properties of magnesium 2-nitrocyclohexan-1-one?
magnesium 2-nitrocyclohexan-1-one has a molecular weight of 167.45 g/mol, XLogP of 0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium 2-nitrocyclohexan-1-one is sourced from PubChem (CID 21425109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).