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

C18H13N3O6 — CID 2262142

IUPAC(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O
InChIInChI=1S/C18H13N3O6/c1-2-9-20-17(23)13(16(22)19-18(20)24)10-11-7-8-15(27-11)12-5-3-4-6-14(12)21(25)26/h2-8,10H,1,9H2,(H,19,22,24)/b13-10+
InChIKeyLLPOHAFEXLIOCN-JLHYYAGUSA-N
MW367.32 g/mol
LogP2.50
Rot. Bonds5

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

(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 2262142) has the molecular formula C18H13N3O6 and a molecular weight of 367.32 g/mol. Its IUPAC name is (5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID2262142
Molecular FormulaC18H13N3O6
Molecular Weight367.32 g/mol
Exact Mass367.08
IUPAC Name(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O
InChIInChI=1S/C18H13N3O6/c1-2-9-20-17(23)13(16(22)19-18(20)24)10-11-7-8-15(27-11)12-5-3-4-6-14(12)21(25)26/h2-8,10H,1,9H2,(H,19,22,24)/b13-10+
InChIKeyLLPOHAFEXLIOCN-JLHYYAGUSA-N
XLogP2.50
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 2262142) is (5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O.
What is the InChIKey of (5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is LLPOHAFEXLIOCN-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H13N3O6/c1-2-9-20-17(23)13(16(22)19-18(20)24)10-11-7-8-15(27-11)12-5-3-4-6-14(12)21(25)26/h2-8,10H,1,9H2,(H,19,22,24)/b13-10+.
What are the key properties of (5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 367.32 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2262142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).