5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

C15H9N3O6 — CID 2256034

IUPAC5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N1
InChIInChI=1S/C15H9N3O6/c19-13-10(14(20)17-15(21)16-13)7-8-5-6-12(24-8)9-3-1-2-4-11(9)18(22)23/h1-7H,(H2,16,17,19,20,21)
InChIKeyIUNXQTGUWLWPQU-UHFFFAOYSA-N
MW327.25 g/mol
LogP1.60
Rot. Bonds3

About 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2256034) has the molecular formula C15H9N3O6 and a molecular weight of 327.25 g/mol. Its IUPAC name is 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2256034
Molecular FormulaC15H9N3O6
Molecular Weight327.25 g/mol
Exact Mass327.05
IUPAC Name5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N1
InChIInChI=1S/C15H9N3O6/c19-13-10(14(20)17-15(21)16-13)7-8-5-6-12(24-8)9-3-1-2-4-11(9)18(22)23/h1-7H,(H2,16,17,19,20,21)
InChIKeyIUNXQTGUWLWPQU-UHFFFAOYSA-N
XLogP1.60
TPSA131.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 51.60
H-Bond Donors ≤ 52
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 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 2256034) is 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N1.
What is the InChIKey of 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is IUNXQTGUWLWPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O6/c19-13-10(14(20)17-15(21)16-13)7-8-5-6-12(24-8)9-3-1-2-4-11(9)18(22)23/h1-7H,(H2,16,17,19,20,21).
What are the key properties of 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 327.25 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2256034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).