4-Tert-butyl-2-nitrophenolate

C₁₀H₁₂NO₃- — CID 101202828

About 4-Tert-butyl-2-nitrophenolate

4-Tert-butyl-2-nitrophenolate (PubChem CID 101202828) has the molecular formula C₁₀H₁₂NO₃- and a molecular weight of 194.21 g/mol. Its IUPAC name is 4-tert-butyl-2-nitrophenolate.

Molecular Properties

• Compound Name: 4-Tert-butyl-2-nitrophenolate
• PubChem CID: 101202828
• Molecular Formula: C₁₀H₁₂NO₃-
• Molecular Weight: 194.21 g/mol
• Exact Mass: 194.08
• IUPAC Name: 4-tert-butyl-2-nitrophenolate
• SMILES: CC(C)(C)c1ccc([O-])c([N+](=O)[O-])c1
• InChI: InChI=1S/C10H13NO3/c1-10(2,3)7-4-5-9(12)8(6-7)11(13)14/h4-6,12H,1-3H3/p-1
• InChIKey: IHGNADPMUSNTJW-UHFFFAOYSA-M
• XLogP: 1.97
• TPSA: 66.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	194.21
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-Tert-butyl-2-nitrophenolate?

The IUPAC name of 4-Tert-butyl-2-nitrophenolate (CID 101202828) is 4-tert-butyl-2-nitrophenolate.

What is the SMILES notation for 4-Tert-butyl-2-nitrophenolate?

The canonical SMILES for 4-Tert-butyl-2-nitrophenolate is CC(C)(C)c1ccc([O-])c([N+](=O)[O-])c1.

What is the InChIKey of 4-Tert-butyl-2-nitrophenolate?

The InChIKey is IHGNADPMUSNTJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13NO3/c1-10(2,3)7-4-5-9(12)8(6-7)11(13)14/h4-6,12H,1-3H3/p-1.

What are the key properties of 4-Tert-butyl-2-nitrophenolate?

4-Tert-butyl-2-nitrophenolate has a molecular weight of 194.21 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-Tert-butyl-2-nitrophenolate is sourced from PubChem (CID 101202828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 101202828 — identifiers, structure, computed properties (public domain)

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