5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione

C18H11NO8 — CID 1348305

IUPAC5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
SMILESO=C1OC(c2ccccc2)OC(=O)C1=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C18H11NO8/c20-16-12(17(21)27-18(26-16)10-4-2-1-3-5-10)6-11-7-14-15(25-9-24-14)8-13(11)19(22)23/h1-8,18H,9H2/b12-6-
InChIKeyMONWEWUWDAIFQV-SDQBBNPISA-N
MW369.29 g/mol
LogP2.51
Rot. Bonds3

About 5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione

5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione (PubChem CID 1348305) has the molecular formula C18H11NO8 and a molecular weight of 369.29 g/mol. Its IUPAC name is 5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
PubChem CID1348305
Molecular FormulaC18H11NO8
Molecular Weight369.29 g/mol
Exact Mass369.05
IUPAC Name5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
SMILESO=C1OC(c2ccccc2)OC(=O)C1=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C18H11NO8/c20-16-12(17(21)27-18(26-16)10-4-2-1-3-5-10)6-11-7-14-15(25-9-24-14)8-13(11)19(22)23/h1-8,18H,9H2/b12-6-
InChIKeyMONWEWUWDAIFQV-SDQBBNPISA-N
XLogP2.51
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze 5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione (CID 1348305) is 5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione is O=C1OC(c2ccccc2)OC(=O)C1=Cc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The InChIKey is MONWEWUWDAIFQV-SDQBBNPISA-N. The full InChI is InChI=1S/C18H11NO8/c20-16-12(17(21)27-18(26-16)10-4-2-1-3-5-10)6-11-7-14-15(25-9-24-14)8-13(11)19(22)23/h1-8,18H,9H2/b12-6-.
What are the key properties of 5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione has a molecular weight of 369.29 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 1348305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).