3,3-dimethyl-4-morpholin-4-ium-4-ylidene-1-nitrobutan-2-one

C10H17N2O4+ — CID 89373392

IUPAC3,3-dimethyl-4-morpholin-4-ium-4-ylidene-1-nitrobutan-2-one
SMILESCC(C)(C=[N+]1CCOCC1)C(=O)C[N+](=O)[O-]
InChIInChI=1S/C10H17N2O4/c1-10(2,9(13)7-12(14)15)8-11-3-5-16-6-4-11/h8H,3-7H2,1-2H3/q+1
InChIKeyRUDLLSHTEDXISI-UHFFFAOYSA-N
MW229.26 g/mol
LogP-0.03
Rot. Bonds4

About 3,3-dimethyl-4-morpholin-4-ium-4-ylidene-1-nitrobutan-2-one

3,3-dimethyl-4-morpholin-4-ium-4-ylidene-1-nitrobutan-2-one (PubChem CID 89373392) has the molecular formula C10H17N2O4+ and a molecular weight of 229.26 g/mol. Its IUPAC name is 3,3-dimethyl-4-morpholin-4-ium-4-ylidene-1-nitrobutan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-morpholin-4-ium-4-ylidene-1-nitrobutan-2-one
PubChem CID89373392
Molecular FormulaC10H17N2O4+
Molecular Weight229.26 g/mol
Exact Mass229.12
IUPAC Name3,3-dimethyl-4-morpholin-4-ium-4-ylidene-1-nitrobutan-2-one
SMILESCC(C)(C=[N+]1CCOCC1)C(=O)C[N+](=O)[O-]
InChIInChI=1S/C10H17N2O4/c1-10(2,9(13)7-12(14)15)8-11-3-5-16-6-4-11/h8H,3-7H2,1-2H3/q+1
InChIKeyRUDLLSHTEDXISI-UHFFFAOYSA-N
XLogP-0.03
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 5-0.03
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-morpholin-4-ium-4-ylidene-1-nitrobutan-2-one?
The IUPAC name of 3,3-dimethyl-4-morpholin-4-ium-4-ylidene-1-nitrobutan-2-one (CID 89373392) is 3,3-dimethyl-4-morpholin-4-ium-4-ylidene-1-nitrobutan-2-one.
What is the SMILES notation for 3,3-dimethyl-4-morpholin-4-ium-4-ylidene-1-nitrobutan-2-one?
The canonical SMILES for 3,3-dimethyl-4-morpholin-4-ium-4-ylidene-1-nitrobutan-2-one is CC(C)(C=[N+]1CCOCC1)C(=O)C[N+](=O)[O-].
What is the InChIKey of 3,3-dimethyl-4-morpholin-4-ium-4-ylidene-1-nitrobutan-2-one?
The InChIKey is RUDLLSHTEDXISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2O4/c1-10(2,9(13)7-12(14)15)8-11-3-5-16-6-4-11/h8H,3-7H2,1-2H3/q+1.
What are the key properties of 3,3-dimethyl-4-morpholin-4-ium-4-ylidene-1-nitrobutan-2-one?
3,3-dimethyl-4-morpholin-4-ium-4-ylidene-1-nitrobutan-2-one has a molecular weight of 229.26 g/mol, XLogP of -0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-morpholin-4-ium-4-ylidene-1-nitrobutan-2-one is sourced from PubChem (CID 89373392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).