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

C13H12N2O6 — CID 2751152

IUPAC2,2-dimethyl-5-[(4-nitroanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIInChI=1S/C13H12N2O6/c1-13(2)20-11(16)10(12(17)21-13)7-14-8-3-5-9(6-4-8)15(18)19/h3-7,14H,1-2H3
InChIKeyJYFXPGOHHLELET-UHFFFAOYSA-N
MW292.25 g/mol
LogP1.73
Rot. Bonds3

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

2,2-dimethyl-5-[(4-nitroanilino)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 2751152) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(4-nitroanilino)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(4-nitroanilino)methylidene]-1,3-dioxane-4,6-dione
PubChem CID2751152
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name2,2-dimethyl-5-[(4-nitroanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIInChI=1S/C13H12N2O6/c1-13(2)20-11(16)10(12(17)21-13)7-14-8-3-5-9(6-4-8)15(18)19/h3-7,14H,1-2H3
InChIKeyJYFXPGOHHLELET-UHFFFAOYSA-N
XLogP1.73
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-nitroanilino)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(4-nitroanilino)methylidene]-1,3-dioxane-4,6-dione (CID 2751152) is 2,2-dimethyl-5-[(4-nitroanilino)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(4-nitroanilino)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(4-nitroanilino)methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc([N+](=O)[O-])cc2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[(4-nitroanilino)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is JYFXPGOHHLELET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6/c1-13(2)20-11(16)10(12(17)21-13)7-14-8-3-5-9(6-4-8)15(18)19/h3-7,14H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[(4-nitroanilino)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(4-nitroanilino)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 292.25 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(4-nitroanilino)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 2751152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).