2-[9-[2-(2,4-dinitroanilino)-2-oxoethyl]-1,10-phenanthrolin-2-yl]-N-(2,4-dinitrophenyl)acetamide

C28H18N8O10 — CID 71405768

About 2-[9-[2-(2,4-dinitroanilino)-2-oxoethyl]-1,10-phenanthrolin-2-yl]-N-(2,4-dinitrophenyl)acetamide

2-[9-[2-(2,4-dinitroanilino)-2-oxoethyl]-1,10-phenanthrolin-2-yl]-N-(2,4-dinitrophenyl)acetamide (PubChem CID 71405768) has the molecular formula C28H18N8O10 and a molecular weight of 626.50 g/mol. Its IUPAC name is 2-[9-[2-(2,4-dinitroanilino)-2-oxoethyl]-1,10-phenanthrolin-2-yl]-N-(2,4-dinitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[9-[2-(2,4-dinitroanilino)-2-oxoethyl]-1,10-phenanthrolin-2-yl]-N-(2,4-dinitrophenyl)acetamide
• PubChem CID: 71405768
• Molecular Formula: C28H18N8O10
• Molecular Weight: 626.50 g/mol
• Exact Mass: 626.11
• IUPAC Name: 2-[9-[2-(2,4-dinitroanilino)-2-oxoethyl]-1,10-phenanthrolin-2-yl]-N-(2,4-dinitrophenyl)acetamide
• SMILES: O=C(Cc1ccc2ccc3ccc(CC(=O)Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])nc3c2n1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H18N8O10/c37-25(31-21-9-7-19(33(39)40)13-23(21)35(43)44)11-17-5-3-15-1-2-16-4-6-18(30-28(16)27(15)29-17)12-26(38)32-22-10-8-20(34(41)42)14-24(22)36(45)46/h1-10,13-14H,11-12H2,(H,31,37)(H,32,38)
• InChIKey: UPPBTQHKJOPEQS-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 256.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.50
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9-[2-(2,4-dinitroanilino)-2-oxoethyl]-1,10-phenanthrolin-2-yl]-N-(2,4-dinitrophenyl)acetamide?

The IUPAC name of 2-[9-[2-(2,4-dinitroanilino)-2-oxoethyl]-1,10-phenanthrolin-2-yl]-N-(2,4-dinitrophenyl)acetamide (CID 71405768) is 2-[9-[2-(2,4-dinitroanilino)-2-oxoethyl]-1,10-phenanthrolin-2-yl]-N-(2,4-dinitrophenyl)acetamide.

What is the SMILES notation for 2-[9-[2-(2,4-dinitroanilino)-2-oxoethyl]-1,10-phenanthrolin-2-yl]-N-(2,4-dinitrophenyl)acetamide?

The canonical SMILES for 2-[9-[2-(2,4-dinitroanilino)-2-oxoethyl]-1,10-phenanthrolin-2-yl]-N-(2,4-dinitrophenyl)acetamide is O=C(Cc1ccc2ccc3ccc(CC(=O)Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])nc3c2n1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of 2-[9-[2-(2,4-dinitroanilino)-2-oxoethyl]-1,10-phenanthrolin-2-yl]-N-(2,4-dinitrophenyl)acetamide?

The InChIKey is UPPBTQHKJOPEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N8O10/c37-25(31-21-9-7-19(33(39)40)13-23(21)35(43)44)11-17-5-3-15-1-2-16-4-6-18(30-28(16)27(15)29-17)12-26(38)32-22-10-8-20(34(41)42)14-24(22)36(45)46/h1-10,13-14H,11-12H2,(H,31,37)(H,32,38).

What are the key properties of 2-[9-[2-(2,4-dinitroanilino)-2-oxoethyl]-1,10-phenanthrolin-2-yl]-N-(2,4-dinitrophenyl)acetamide?

2-[9-[2-(2,4-dinitroanilino)-2-oxoethyl]-1,10-phenanthrolin-2-yl]-N-(2,4-dinitrophenyl)acetamide has a molecular weight of 626.50 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[2-(2,4-dinitroanilino)-2-oxoethyl]-1,10-phenanthrolin-2-yl]-N-(2,4-dinitrophenyl)acetamide is sourced from PubChem (CID 71405768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).