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

C16H11N3O7 — CID 1208669

IUPAC5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11N3O7/c1-25-8-2-4-10(12(7-8)19(23)24)13-5-3-9(26-13)6-11-14(20)17-16(22)18-15(11)21/h2-7H,1H3,(H2,17,18,20,21,22)
InChIKeyGEMHZVVKWYEHJV-UHFFFAOYSA-N
MW357.28 g/mol
LogP1.61
Rot. Bonds4

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

5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1208669) has the molecular formula C16H11N3O7 and a molecular weight of 357.28 g/mol. Its IUPAC name is 5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1208669
Molecular FormulaC16H11N3O7
Molecular Weight357.28 g/mol
Exact Mass357.06
IUPAC Name5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11N3O7/c1-25-8-2-4-10(12(7-8)19(23)24)13-5-3-9(26-13)6-11-14(20)17-16(22)18-15(11)21/h2-7H,1H3,(H2,17,18,20,21,22)
InChIKeyGEMHZVVKWYEHJV-UHFFFAOYSA-N
XLogP1.61
TPSA140.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
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 5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1208669) is 5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is GEMHZVVKWYEHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O7/c1-25-8-2-4-10(12(7-8)19(23)24)13-5-3-9(26-13)6-11-14(20)17-16(22)18-15(11)21/h2-7H,1H3,(H2,17,18,20,21,22).
What are the key properties of 5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 357.28 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1208669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).