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

C20H13N3O7 — CID 1335166

IUPAC(5E)-1-(furan-2-ylmethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C20H13N3O7/c24-18-16(19(25)22(20(26)21-18)11-15-5-2-8-29-15)10-14-6-7-17(30-14)12-3-1-4-13(9-12)23(27)28/h1-10H,11H2,(H,21,24,26)/b16-10+
InChIKeyOZYQTYYVJNUVMW-MHWRWJLKSA-N
MW407.34 g/mol
LogP3.11
Rot. Bonds5

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

(5E)-1-(furan-2-ylmethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1335166) has the molecular formula C20H13N3O7 and a molecular weight of 407.34 g/mol. Its IUPAC name is (5E)-1-(furan-2-ylmethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(furan-2-ylmethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1335166
Molecular FormulaC20H13N3O7
Molecular Weight407.34 g/mol
Exact Mass407.08
IUPAC Name(5E)-1-(furan-2-ylmethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C20H13N3O7/c24-18-16(19(25)22(20(26)21-18)11-15-5-2-8-29-15)10-14-6-7-17(30-14)12-3-1-4-13(9-12)23(27)28/h1-10H,11H2,(H,21,24,26)/b16-10+
InChIKeyOZYQTYYVJNUVMW-MHWRWJLKSA-N
XLogP3.11
TPSA135.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 53.11
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 (5E)-1-(furan-2-ylmethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(furan-2-ylmethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1335166) is (5E)-1-(furan-2-ylmethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(furan-2-ylmethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(furan-2-ylmethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of (5E)-1-(furan-2-ylmethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is OZYQTYYVJNUVMW-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H13N3O7/c24-18-16(19(25)22(20(26)21-18)11-15-5-2-8-29-15)10-14-6-7-17(30-14)12-3-1-4-13(9-12)23(27)28/h1-10H,11H2,(H,21,24,26)/b16-10+.
What are the key properties of (5E)-1-(furan-2-ylmethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(furan-2-ylmethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 407.34 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(furan-2-ylmethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1335166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).