4-(5-methyl-3-pyridinyl)-3-nitrobenzoic acid

C₁₃H₁₀N₂O₄ — CID 113326125

About 4-(5-methyl-3-pyridinyl)-3-nitrobenzoic acid

4-(5-methyl-3-pyridinyl)-3-nitrobenzoic acid (PubChem CID 113326125) has the molecular formula C₁₃H₁₀N₂O₄ and a molecular weight of 258.23 g/mol. Its IUPAC name is 4-(5-methyl-3-pyridinyl)-3-nitrobenzoic acid.

Molecular Properties

• Compound Name: 4-(5-methyl-3-pyridinyl)-3-nitrobenzoic acid
• PubChem CID: 113326125
• Molecular Formula: C₁₃H₁₀N₂O₄
• Molecular Weight: 258.23 g/mol
• Exact Mass: 258.06
• IUPAC Name: 4-(5-methyl-3-pyridinyl)-3-nitrobenzoic acid
• SMILES: Cc1cncc(-c2ccc(C(=O)O)cc2[N+](=O)[O-])c1
• InChI: InChI=1S/C13H10N2O4/c1-8-4-10(7-14-6-8)11-3-2-9(13(16)17)5-12(11)15(18)19/h2-7H,1H3,(H,16,17)
• InChIKey: LWXDTYNAWOSGCC-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 93.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	258.23
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(5-methyl-3-pyridinyl)-3-nitrobenzoic acid?

The IUPAC name of 4-(5-methyl-3-pyridinyl)-3-nitrobenzoic acid (CID 113326125) is 4-(5-methyl-3-pyridinyl)-3-nitrobenzoic acid.

What is the SMILES notation for 4-(5-methyl-3-pyridinyl)-3-nitrobenzoic acid?

The canonical SMILES for 4-(5-methyl-3-pyridinyl)-3-nitrobenzoic acid is Cc1cncc(-c2ccc(C(=O)O)cc2[N+](=O)[O-])c1.

What is the InChIKey of 4-(5-methyl-3-pyridinyl)-3-nitrobenzoic acid?

The InChIKey is LWXDTYNAWOSGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c1-8-4-10(7-14-6-8)11-3-2-9(13(16)17)5-12(11)15(18)19/h2-7H,1H3,(H,16,17).

What are the key properties of 4-(5-methyl-3-pyridinyl)-3-nitrobenzoic acid?

4-(5-methyl-3-pyridinyl)-3-nitrobenzoic acid has a molecular weight of 258.23 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-methyl-3-pyridinyl)-3-nitrobenzoic acid is sourced from PubChem (CID 113326125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 113326125 — identifiers, structure, computed properties (public domain)

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