dimethyl 6-amino-5-cyano-1-(6-nitro-1,3-benzodioxol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

C23H18N4O8 — CID 168643241

About dimethyl 6-amino-5-cyano-1-(6-nitro-1,3-benzodioxol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-(6-nitro-1,3-benzodioxol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643241) has the molecular formula C23H18N4O8 and a molecular weight of 478.42 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-(6-nitro-1,3-benzodioxol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 6-amino-5-cyano-1-(6-nitro-1,3-benzodioxol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
• PubChem CID: 168643241
• Molecular Formula: C23H18N4O8
• Molecular Weight: 478.42 g/mol
• Exact Mass: 478.11
• IUPAC Name: dimethyl 6-amino-5-cyano-1-(6-nitro-1,3-benzodioxol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2cc3c(cc2[N+](=O)[O-])OCO3)C(N)=C(C#N)C1c1ccccc1
• InChI: InChI=1S/C23H18N4O8/c1-32-22(28)19-18(12-6-4-3-5-7-12)13(10-24)21(25)26(20(19)23(29)33-2)14-8-16-17(35-11-34-16)9-15(14)27(30)31/h3-9,18H,11,25H2,1-2H3
• InChIKey: XDVMBBJMEFRIRE-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 167.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.42
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 dimethyl 6-amino-5-cyano-1-(6-nitro-1,3-benzodioxol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The IUPAC name of dimethyl 6-amino-5-cyano-1-(6-nitro-1,3-benzodioxol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643241) is dimethyl 6-amino-5-cyano-1-(6-nitro-1,3-benzodioxol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

What is the SMILES notation for dimethyl 6-amino-5-cyano-1-(6-nitro-1,3-benzodioxol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The canonical SMILES for dimethyl 6-amino-5-cyano-1-(6-nitro-1,3-benzodioxol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc3c(cc2[N+](=O)[O-])OCO3)C(N)=C(C#N)C1c1ccccc1.

What is the InChIKey of dimethyl 6-amino-5-cyano-1-(6-nitro-1,3-benzodioxol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The InChIKey is XDVMBBJMEFRIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O8/c1-32-22(28)19-18(12-6-4-3-5-7-12)13(10-24)21(25)26(20(19)23(29)33-2)14-8-16-17(35-11-34-16)9-15(14)27(30)31/h3-9,18H,11,25H2,1-2H3.

What are the key properties of dimethyl 6-amino-5-cyano-1-(6-nitro-1,3-benzodioxol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?

dimethyl 6-amino-5-cyano-1-(6-nitro-1,3-benzodioxol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 478.42 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 6-amino-5-cyano-1-(6-nitro-1,3-benzodioxol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).