2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid

C₁₄H₁₂N₂O₅ — CID 59644634

About 2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid

2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid (PubChem CID 59644634) has the molecular formula C₁₄H₁₂N₂O₅ and a molecular weight of 288.26 g/mol. Its IUPAC name is 2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid
• PubChem CID: 59644634
• Molecular Formula: C₁₄H₁₂N₂O₅
• Molecular Weight: 288.26 g/mol
• Exact Mass: 288.07
• IUPAC Name: 2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid
• SMILES: Nc1cc([N+](=O)[O-])ccc1Oc1cccc(CC(=O)O)c1
• InChI: InChI=1S/C14H12N2O5/c15-12-8-10(16(19)20)4-5-13(12)21-11-3-1-2-9(6-11)7-14(17)18/h1-6,8H,7,15H2,(H,17,18)
• InChIKey: BDIRHVVIIRHCHB-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 115.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.26
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid?

The IUPAC name of 2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid (CID 59644634) is 2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid.

What is the SMILES notation for 2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid?

The canonical SMILES for 2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid is Nc1cc([N+](=O)[O-])ccc1Oc1cccc(CC(=O)O)c1.

What is the InChIKey of 2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid?

The InChIKey is BDIRHVVIIRHCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c15-12-8-10(16(19)20)4-5-13(12)21-11-3-1-2-9(6-11)7-14(17)18/h1-6,8H,7,15H2,(H,17,18).

What are the key properties of 2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid?

2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid has a molecular weight of 288.26 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid is sourced from PubChem (CID 59644634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59644634 — identifiers, structure, computed properties (public domain)

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