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

C18H19N3O7 — CID 6797022

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

1-cyclohexyl-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 6797022) has the molecular formula C18H19N3O7 and a molecular weight of 389.36 g/mol. Its IUPAC name is 1-cyclohexyl-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-cyclohexyl-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 6797022
• Molecular Formula: C18H19N3O7
• Molecular Weight: 389.36 g/mol
• Exact Mass: 389.12
• IUPAC Name: 1-cyclohexyl-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: COc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)cc([N+](=O)[O-])c1O
• InChI: InChI=1S/C18H19N3O7/c1-28-14-9-10(8-13(15(14)22)21(26)27)7-12-16(23)19-18(25)20(17(12)24)11-5-3-2-4-6-11/h7-9,11,22H,2-6H2,1H3,(H,19,23,25)
• InChIKey: QDJGKUPVHICJOQ-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 139.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.36
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-cyclohexyl-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 6797022) is 1-cyclohexyl-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1-cyclohexyl-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1-cyclohexyl-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)cc([N+](=O)[O-])c1O.

What is the InChIKey of 1-cyclohexyl-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is QDJGKUPVHICJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O7/c1-28-14-9-10(8-13(15(14)22)21(26)27)7-12-16(23)19-18(25)20(17(12)24)11-5-3-2-4-6-11/h7-9,11,22H,2-6H2,1H3,(H,19,23,25).

What are the key properties of 1-cyclohexyl-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?

1-cyclohexyl-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 389.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6797022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).