4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline

C₂₁H₁₉N₃O₄ — CID 101413649

About 4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline

4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline (PubChem CID 101413649) has the molecular formula C₂₁H₁₉N₃O₄ and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline.

Molecular Properties

• Compound Name: 4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline
• PubChem CID: 101413649
• Molecular Formula: C₂₁H₁₉N₃O₄
• Molecular Weight: 377.40 g/mol
• Exact Mass: 377.14
• IUPAC Name: 4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline
• SMILES: Cc1ccc(N(c2ccc(C)cc2[N+](=O)[O-])c2ccc(C)cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C21H19N3O4/c1-14-4-8-17(9-5-14)22(18-10-6-15(2)12-20(18)23(25)26)19-11-7-16(3)13-21(19)24(27)28/h4-13H,1-3H3
• InChIKey: WBHQRBDZCBNRFH-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 89.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.40
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline?

The IUPAC name of 4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline (CID 101413649) is 4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline.

What is the SMILES notation for 4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline?

The canonical SMILES for 4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline is Cc1ccc(N(c2ccc(C)cc2[N+](=O)[O-])c2ccc(C)cc2[N+](=O)[O-])cc1.

What is the InChIKey of 4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline?

The InChIKey is WBHQRBDZCBNRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-14-4-8-17(9-5-14)22(18-10-6-15(2)12-20(18)23(25)26)19-11-7-16(3)13-21(19)24(27)28/h4-13H,1-3H3.

What are the key properties of 4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline?

4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline has a molecular weight of 377.40 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline is sourced from PubChem (CID 101413649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 101413649 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.