(2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione

C₁₅H₁₆N₂O₉ — CID 175023521

About (2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione

(2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione (PubChem CID 175023521) has the molecular formula C₁₅H₁₆N₂O₉ and a molecular weight of 368.30 g/mol. Its IUPAC name is (2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione.

Molecular Properties

• Compound Name: (2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione
• PubChem CID: 175023521
• Molecular Formula: C₁₅H₁₆N₂O₉
• Molecular Weight: 368.30 g/mol
• Exact Mass: 368.09
• IUPAC Name: (2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione
• SMILES: CCOc1c(OC(=O)O)ccc([N+](=O)[O-])c1OCC.O=C1C=CC(=O)N1
• InChI: InChI=1S/C11H13NO7.C4H3NO2/c1-3-17-9-7(12(15)16)5-6-8(19-11(13)14)10(9)18-4-2;6-3-1-2-4(7)5-3/h5-6H,3-4H2,1-2H3,(H,13,14);1-2H,(H,5,6,7)
• InChIKey: URIRSUGLAIAOLQ-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 154.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.30
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione?

The IUPAC name of (2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione (CID 175023521) is (2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione.

What is the SMILES notation for (2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione?

The canonical SMILES for (2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione is CCOc1c(OC(=O)O)ccc([N+](=O)[O-])c1OCC.O=C1C=CC(=O)N1.

What is the InChIKey of (2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione?

The InChIKey is URIRSUGLAIAOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO7.C4H3NO2/c1-3-17-9-7(12(15)16)5-6-8(19-11(13)14)10(9)18-4-2;6-3-1-2-4(7)5-3/h5-6H,3-4H2,1-2H3,(H,13,14);1-2H,(H,5,6,7).

What are the key properties of (2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione?

(2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione has a molecular weight of 368.30 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione is sourced from PubChem (CID 175023521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175023521 — identifiers, structure, computed properties (public domain)

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