4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline

C26H24N8O6 — CID 160698516

About 4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline

4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline (PubChem CID 160698516) has the molecular formula C26H24N8O6 and a molecular weight of 544.53 g/mol. Its IUPAC name is 4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline.

Molecular Properties

• Compound Name: 4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline
• PubChem CID: 160698516
• Molecular Formula: C26H24N8O6
• Molecular Weight: 544.53 g/mol
• Exact Mass: 544.18
• IUPAC Name: 4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline
• SMILES: Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc([N+](=O)[O-])cc1N
• InChI: InChI=1S/C13H10N4O2.C7H7NO2.C6H7N3O2/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(17(18)19)7-12(11)16-13;8-6-3-1-5(2-4-6)7(9)10;7-5-2-1-4(9(10)11)3-6(5)8/h1-7H,14H2,(H,15,16);1-4H,8H2,(H,9,10);1-3H,7-8H2
• InChIKey: RQHOLUBQVJUVRL-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 256.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.53
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline?

The IUPAC name of 4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline (CID 160698516) is 4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline.

What is the SMILES notation for 4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline?

The canonical SMILES for 4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline is Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc([N+](=O)[O-])cc1N.

What is the InChIKey of 4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline?

The InChIKey is RQHOLUBQVJUVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2.C7H7NO2.C6H7N3O2/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(17(18)19)7-12(11)16-13;8-6-3-1-5(2-4-6)7(9)10;7-5-2-1-4(9(10)11)3-6(5)8/h1-7H,14H2,(H,15,16);1-4H,8H2,(H,9,10);1-3H,7-8H2.

What are the key properties of 4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline?

4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline has a molecular weight of 544.53 g/mol, XLogP of 4.45, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline is sourced from PubChem (CID 160698516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).