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

C27H18N4O5 — CID 2337251

IUPAC5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)C(=O)N1
InChIInChI=1S/C27H18N4O5/c32-25-22(26(33)29-27(34)28-25)15-19-16-23(17-7-3-1-4-8-17)30(24(19)18-9-5-2-6-10-18)20-11-13-21(14-12-20)31(35)36/h1-16H,(H2,28,29,32,33,34)
InChIKeyCIZKJZBRRSGRND-UHFFFAOYSA-N
MW478.46 g/mol
LogP4.47
Rot. Bonds5

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

5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2337251) has the molecular formula C27H18N4O5 and a molecular weight of 478.46 g/mol. Its IUPAC name is 5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2337251
Molecular FormulaC27H18N4O5
Molecular Weight478.46 g/mol
Exact Mass478.13
IUPAC Name5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)C(=O)N1
InChIInChI=1S/C27H18N4O5/c32-25-22(26(33)29-27(34)28-25)15-19-16-23(17-7-3-1-4-8-17)30(24(19)18-9-5-2-6-10-18)20-11-13-21(14-12-20)31(35)36/h1-16H,(H2,28,29,32,33,34)
InChIKeyCIZKJZBRRSGRND-UHFFFAOYSA-N
XLogP4.47
TPSA123.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 54.47
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'}

Analyze 5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 2337251) is 5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)C(=O)N1.
What is the InChIKey of 5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is CIZKJZBRRSGRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4O5/c32-25-22(26(33)29-27(34)28-25)15-19-16-23(17-7-3-1-4-8-17)30(24(19)18-9-5-2-6-10-18)20-11-13-21(14-12-20)31(35)36/h1-16H,(H2,28,29,32,33,34).
What are the key properties of 5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 478.46 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2337251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).