N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide

C29H24N8O5 — CID 59434930

About N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide

N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide (PubChem CID 59434930) has the molecular formula C29H24N8O5 and a molecular weight of 564.56 g/mol. Its IUPAC name is N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide
• PubChem CID: 59434930
• Molecular Formula: C29H24N8O5
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.19
• IUPAC Name: N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide
• SMILES: CCN(CCCN1C(=O)c2ccccc2C1=O)c1ccc(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1
• InChI: InChI=1S/C29H24N8O5/c1-3-35(11-6-12-36-28(39)23-7-4-5-8-24(23)29(36)40)21-9-10-25(26(15-21)32-18(2)38)33-34-27-19(16-30)13-22(37(41)42)14-20(27)17-31/h4-5,7-10,13-15H,3,6,11-12H2,1-2H3,(H,32,38)/b34-33+
• InChIKey: WVKUFEKQHZVKBJ-JEIPZWNWSA-N
• XLogP: 5.22
• TPSA: 185.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide?

The IUPAC name of N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide (CID 59434930) is N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide.

What is the SMILES notation for N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide?

The canonical SMILES for N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide is CCN(CCCN1C(=O)c2ccccc2C1=O)c1ccc(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1.

What is the InChIKey of N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide?

The InChIKey is WVKUFEKQHZVKBJ-JEIPZWNWSA-N. The full InChI is InChI=1S/C29H24N8O5/c1-3-35(11-6-12-36-28(39)23-7-4-5-8-24(23)29(36)40)21-9-10-25(26(15-21)32-18(2)38)33-34-27-19(16-30)13-22(37(41)42)14-20(27)17-31/h4-5,7-10,13-15H,3,6,11-12H2,1-2H3,(H,32,38)/b34-33+.

What are the key properties of N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide?

N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide has a molecular weight of 564.56 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide is sourced from PubChem (CID 59434930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).