2,2-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-dioxane-4,6-dione

C13H11NO6 — CID 824274

IUPAC2,2-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIInChI=1S/C13H11NO6/c1-13(2)19-11(15)10(12(16)20-13)7-8-3-5-9(6-4-8)14(17)18/h3-7H,1-2H3
InChIKeyFCDZHNDUCXHXLS-UHFFFAOYSA-N
MW277.23 g/mol
LogP1.81
Rot. Bonds2

About 2,2-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 824274) has the molecular formula C13H11NO6 and a molecular weight of 277.23 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-dioxane-4,6-dione
PubChem CID824274
Molecular FormulaC13H11NO6
Molecular Weight277.23 g/mol
Exact Mass277.06
IUPAC Name2,2-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIInChI=1S/C13H11NO6/c1-13(2)19-11(15)10(12(16)20-13)7-8-3-5-9(6-4-8)14(17)18/h3-7H,1-2H3
InChIKeyFCDZHNDUCXHXLS-UHFFFAOYSA-N
XLogP1.81
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'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 2,2-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-dioxane-4,6-dione (CID 824274) is 2,2-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is FCDZHNDUCXHXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO6/c1-13(2)19-11(15)10(12(16)20-13)7-8-3-5-9(6-4-8)14(17)18/h3-7H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 277.23 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 824274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).