2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-phenylphenyl)pyridine-3-carbonitrile

C25H16N4O4 — CID 4659159

About 2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-phenylphenyl)pyridine-3-carbonitrile

2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-phenylphenyl)pyridine-3-carbonitrile (PubChem CID 4659159) has the molecular formula C25H16N4O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is 2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-phenylphenyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-phenylphenyl)pyridine-3-carbonitrile
• PubChem CID: 4659159
• Molecular Formula: C25H16N4O4
• Molecular Weight: 436.43 g/mol
• Exact Mass: 436.12
• IUPAC Name: 2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-phenylphenyl)pyridine-3-carbonitrile
• SMILES: N#Cc1c(-c2cc3c(cc2[N+](=O)[O-])OCO3)cc(-c2ccc(-c3ccccc3)cc2)nc1N
• InChI: InChI=1S/C25H16N4O4/c26-13-20-18(19-11-23-24(33-14-32-23)12-22(19)29(30)31)10-21(28-25(20)27)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-12H,14H2,(H2,27,28)
• InChIKey: SNMFXSCOJRXKEX-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 124.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.43
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-phenylphenyl)pyridine-3-carbonitrile?

The IUPAC name of 2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-phenylphenyl)pyridine-3-carbonitrile (CID 4659159) is 2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-phenylphenyl)pyridine-3-carbonitrile.

What is the SMILES notation for 2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-phenylphenyl)pyridine-3-carbonitrile?

The canonical SMILES for 2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-phenylphenyl)pyridine-3-carbonitrile is N#Cc1c(-c2cc3c(cc2[N+](=O)[O-])OCO3)cc(-c2ccc(-c3ccccc3)cc2)nc1N.

What is the InChIKey of 2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-phenylphenyl)pyridine-3-carbonitrile?

The InChIKey is SNMFXSCOJRXKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O4/c26-13-20-18(19-11-23-24(33-14-32-23)12-22(19)29(30)31)10-21(28-25(20)27)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-12H,14H2,(H2,27,28).

What are the key properties of 2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-phenylphenyl)pyridine-3-carbonitrile?

2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-phenylphenyl)pyridine-3-carbonitrile has a molecular weight of 436.43 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-phenylphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 4659159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).