3-(dimethylamino)-5,5-dimethyl-2-nitrocyclohex-2-en-1-one

C10H16N2O3 — CID 13115146

IUPAC3-(dimethylamino)-5,5-dimethyl-2-nitrocyclohex-2-en-1-one
SMILESCN(C)C1=C([N+](=O)[O-])C(=O)CC(C)(C)C1
InChIInChI=1S/C10H16N2O3/c1-10(2)5-7(11(3)4)9(12(14)15)8(13)6-10/h5-6H2,1-4H3
InChIKeyXVFRPYMYBSMZPG-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.43
Rot. Bonds2

About 3-(dimethylamino)-5,5-dimethyl-2-nitrocyclohex-2-en-1-one

3-(dimethylamino)-5,5-dimethyl-2-nitrocyclohex-2-en-1-one (PubChem CID 13115146) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-(dimethylamino)-5,5-dimethyl-2-nitrocyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-5,5-dimethyl-2-nitrocyclohex-2-en-1-one
PubChem CID13115146
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name3-(dimethylamino)-5,5-dimethyl-2-nitrocyclohex-2-en-1-one
SMILESCN(C)C1=C([N+](=O)[O-])C(=O)CC(C)(C)C1
InChIInChI=1S/C10H16N2O3/c1-10(2)5-7(11(3)4)9(12(14)15)8(13)6-10/h5-6H2,1-4H3
InChIKeyXVFRPYMYBSMZPG-UHFFFAOYSA-N
XLogP1.43
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(dimethylamino)-5,5-dimethyl-2-nitrocyclohex-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-5,5-dimethyl-2-nitrocyclohex-2-en-1-one (CID 13115146) is 3-(dimethylamino)-5,5-dimethyl-2-nitrocyclohex-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-5,5-dimethyl-2-nitrocyclohex-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-5,5-dimethyl-2-nitrocyclohex-2-en-1-one is CN(C)C1=C([N+](=O)[O-])C(=O)CC(C)(C)C1.
What is the InChIKey of 3-(dimethylamino)-5,5-dimethyl-2-nitrocyclohex-2-en-1-one?
The InChIKey is XVFRPYMYBSMZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-10(2)5-7(11(3)4)9(12(14)15)8(13)6-10/h5-6H2,1-4H3.
What are the key properties of 3-(dimethylamino)-5,5-dimethyl-2-nitrocyclohex-2-en-1-one?
3-(dimethylamino)-5,5-dimethyl-2-nitrocyclohex-2-en-1-one has a molecular weight of 212.25 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-5,5-dimethyl-2-nitrocyclohex-2-en-1-one is sourced from PubChem (CID 13115146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).