(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

C22H15N3O5 — CID 50855075

About (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50855075) has the molecular formula C22H15N3O5 and a molecular weight of 401.38 g/mol. Its IUPAC name is (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 50855075
• Molecular Formula: C22H15N3O5
• Molecular Weight: 401.38 g/mol
• Exact Mass: 401.10
• IUPAC Name: (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1ccn(-c2ccccc2)c1
• InChI: InChI=1S/C22H15N3O5/c26-20-17(10-14-8-9-24(12-14)15-4-2-1-3-5-15)21(27)25(22(28)23-20)16-6-7-18-19(11-16)30-13-29-18/h1-12H,13H2,(H,23,26,28)/b17-10-
• InChIKey: PFUZFAZDFLEDIA-YVLHZVERSA-N
• XLogP: 2.87
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.38
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50855075) is (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1ccn(-c2ccccc2)c1.

What is the InChIKey of (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is PFUZFAZDFLEDIA-YVLHZVERSA-N. The full InChI is InChI=1S/C22H15N3O5/c26-20-17(10-14-8-9-24(12-14)15-4-2-1-3-5-15)21(27)25(22(28)23-20)16-6-7-18-19(11-16)30-13-29-18/h1-12H,13H2,(H,23,26,28)/b17-10-.

What are the key properties of (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?

(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 401.38 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50855075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).