Picric acid

C₆H₃N₃O₇ — CID 6954

About Picric acid

Picric acid (PubChem CID 6954) has the molecular formula C₆H₃N₃O₇ and a molecular weight of 229.10 g/mol. Its IUPAC name is 2,4,6-trinitrophenol.

Molecular Properties

• Compound Name: Picric acid
• PubChem CID: 6954
• Molecular Formula: C₆H₃N₃O₇
• Molecular Weight: 229.10 g/mol
• Exact Mass: 229.00
• IUPAC Name: 2,4,6-trinitrophenol
• SMILES: O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H
• InChIKey: OXNIZHLAWKMVMX-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 149.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	229.10
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 Picric acid?

The IUPAC name of Picric acid (CID 6954) is 2,4,6-trinitrophenol.

What is the SMILES notation for Picric acid?

The canonical SMILES for Picric acid is O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.

What is the InChIKey of Picric acid?

The InChIKey is OXNIZHLAWKMVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H.

What are the key properties of Picric acid?

Picric acid has a molecular weight of 229.10 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Picric acid is sourced from PubChem (CID 6954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6954 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4626 — approved-drug record (CC BY-SA 4.0)

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