(5Z)-1-(3-chlorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C21H18ClN5O5 — CID 66522422

About (5Z)-1-(3-chlorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(3-chlorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 66522422) has the molecular formula C21H18ClN5O5 and a molecular weight of 455.86 g/mol. Its IUPAC name is (5Z)-1-(3-chlorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(3-chlorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 66522422
• Molecular Formula: C21H18ClN5O5
• Molecular Weight: 455.86 g/mol
• Exact Mass: 455.10
• IUPAC Name: (5Z)-1-(3-chlorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1N1CCNCC1
• InChI: InChI=1S/C21H18ClN5O5/c22-14-2-1-3-15(12-14)26-20(29)17(19(28)24-21(26)30)11-13-10-16(27(31)32)4-5-18(13)25-8-6-23-7-9-25/h1-5,10-12,23H,6-9H2,(H,24,28,30)/b17-11-
• InChIKey: FRRZXNFEYKKKOX-BOPFTXTBSA-N
• XLogP: 2.32
• TPSA: 124.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.86
LogP ≤ 5	2.32
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': 'anil_di_alk_A(478)', '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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(3-chlorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-(3-chlorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 66522422) is (5Z)-1-(3-chlorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-1-(3-chlorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-1-(3-chlorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1N1CCNCC1.

What is the InChIKey of (5Z)-1-(3-chlorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is FRRZXNFEYKKKOX-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H18ClN5O5/c22-14-2-1-3-15(12-14)26-20(29)17(19(28)24-21(26)30)11-13-10-16(27(31)32)4-5-18(13)25-8-6-23-7-9-25/h1-5,10-12,23H,6-9H2,(H,24,28,30)/b17-11-.

What are the key properties of (5Z)-1-(3-chlorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

(5Z)-1-(3-chlorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 455.86 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(3-chlorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 66522422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).