2,2-dimethyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione

C13H11NO7 — CID 74229599

IUPAC2,2-dimethyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)O1
InChIInChI=1S/C13H11NO7/c1-13(2)20-11(15)9(12(16)21-13)5-3-4-8-6-7-10(19-8)14(17)18/h3-7H,1-2H3/b4-3+
InChIKeyQIELVBZACDOAGX-ONEGZZNKSA-N
MW293.23 g/mol
LogP1.96
Rot. Bonds3

About 2,2-dimethyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione (PubChem CID 74229599) has the molecular formula C13H11NO7 and a molecular weight of 293.23 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione
PubChem CID74229599
Molecular FormulaC13H11NO7
Molecular Weight293.23 g/mol
Exact Mass293.05
IUPAC Name2,2-dimethyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)O1
InChIInChI=1S/C13H11NO7/c1-13(2)20-11(15)9(12(16)21-13)5-3-4-8-6-7-10(19-8)14(17)18/h3-7H,1-2H3/b4-3+
InChIKeyQIELVBZACDOAGX-ONEGZZNKSA-N
XLogP1.96
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 51.96
H-Bond Donors ≤ 50
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-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione (CID 74229599) is 2,2-dimethyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione?
The InChIKey is QIELVBZACDOAGX-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H11NO7/c1-13(2)20-11(15)9(12(16)21-13)5-3-4-8-6-7-10(19-8)14(17)18/h3-7H,1-2H3/b4-3+.
What are the key properties of 2,2-dimethyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione has a molecular weight of 293.23 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 74229599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).