XILOBGUQIMRWSX-QQTULTPQSA-N

C₂₃H₁₈N₄O₄ — CID 136661120

About XILOBGUQIMRWSX-QQTULTPQSA-N

XILOBGUQIMRWSX-QQTULTPQSA-N (PubChem CID 136661120) has the molecular formula C₂₃H₁₈N₄O₄ and a molecular weight of 414.42 g/mol. Its IUPAC name is 4-(4-hydroxy-3,5-dimethylphenyl)-2-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-ol.

Molecular Properties

• Compound Name: XILOBGUQIMRWSX-QQTULTPQSA-N
• PubChem CID: 136661120
• Molecular Formula: C₂₃H₁₈N₄O₄
• Molecular Weight: 414.42 g/mol
• Exact Mass: 414.13
• IUPAC Name: 4-(4-hydroxy-3,5-dimethylphenyl)-2-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-ol
• SMILES: Cc1cc(-c2cc(/N=N/c3ccc([N+](=O)[O-])cn3)c(O)c3ccccc23)cc(C)c1O
• InChI: InChI=1S/C23H18N4O4/c1-13-9-15(10-14(2)22(13)28)19-11-20(23(29)18-6-4-3-5-17(18)19)25-26-21-8-7-16(12-24-21)27(30)31/h3-12,28-29H,1-2H3/b26-25+
• InChIKey: ATASXMFEJWGKSY-OCEACIFDSA-N
• XLogP: 6.25
• TPSA: 121.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.42
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of XILOBGUQIMRWSX-QQTULTPQSA-N?

The IUPAC name of XILOBGUQIMRWSX-QQTULTPQSA-N (CID 136661120) is 4-(4-hydroxy-3,5-dimethylphenyl)-2-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-ol.

What is the SMILES notation for XILOBGUQIMRWSX-QQTULTPQSA-N?

The canonical SMILES for XILOBGUQIMRWSX-QQTULTPQSA-N is Cc1cc(-c2cc(/N=N/c3ccc([N+](=O)[O-])cn3)c(O)c3ccccc23)cc(C)c1O.

What is the InChIKey of XILOBGUQIMRWSX-QQTULTPQSA-N?

The InChIKey is ATASXMFEJWGKSY-OCEACIFDSA-N. The full InChI is InChI=1S/C23H18N4O4/c1-13-9-15(10-14(2)22(13)28)19-11-20(23(29)18-6-4-3-5-17(18)19)25-26-21-8-7-16(12-24-21)27(30)31/h3-12,28-29H,1-2H3/b26-25+.

What are the key properties of XILOBGUQIMRWSX-QQTULTPQSA-N?

XILOBGUQIMRWSX-QQTULTPQSA-N has a molecular weight of 414.42 g/mol, XLogP of 6.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for XILOBGUQIMRWSX-QQTULTPQSA-N is sourced from PubChem (CID 136661120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 136661120 — identifiers, structure, computed properties (public domain)

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