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

C15H7Cl2N3O6 — CID 1336551

IUPAC5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(-c3cc(Cl)c([N+](=O)[O-])cc3Cl)o2)C(=O)N1
InChIInChI=1S/C15H7Cl2N3O6/c16-9-5-11(20(24)25)10(17)4-7(9)12-2-1-6(26-12)3-8-13(21)18-15(23)19-14(8)22/h1-5H,(H2,18,19,21,22,23)
InChIKeyROYZFYMZQAXLQO-UHFFFAOYSA-N
MW396.14 g/mol
LogP2.91
Rot. Bonds3

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

5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1336551) has the molecular formula C15H7Cl2N3O6 and a molecular weight of 396.14 g/mol. Its IUPAC name is 5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1336551
Molecular FormulaC15H7Cl2N3O6
Molecular Weight396.14 g/mol
Exact Mass394.97
IUPAC Name5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(-c3cc(Cl)c([N+](=O)[O-])cc3Cl)o2)C(=O)N1
InChIInChI=1S/C15H7Cl2N3O6/c16-9-5-11(20(24)25)10(17)4-7(9)12-2-1-6(26-12)3-8-13(21)18-15(23)19-14(8)22/h1-5H,(H2,18,19,21,22,23)
InChIKeyROYZFYMZQAXLQO-UHFFFAOYSA-N
XLogP2.91
TPSA131.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.14
LogP ≤ 52.91
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-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1336551) is 5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2ccc(-c3cc(Cl)c([N+](=O)[O-])cc3Cl)o2)C(=O)N1.
What is the InChIKey of 5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is ROYZFYMZQAXLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl2N3O6/c16-9-5-11(20(24)25)10(17)4-7(9)12-2-1-6(26-12)3-8-13(21)18-15(23)19-14(8)22/h1-5H,(H2,18,19,21,22,23).
What are the key properties of 5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 396.14 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1336551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).