2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate

C₁₄H₁₉NO₇ — CID 158548849

About 2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate

2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate (PubChem CID 158548849) has the molecular formula C₁₄H₁₉NO₇ and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate.

Molecular Properties

• Compound Name: 2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate
• PubChem CID: 158548849
• Molecular Formula: C₁₄H₁₉NO₇
• Molecular Weight: 313.31 g/mol
• Exact Mass: 313.12
• IUPAC Name: 2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate
• SMILES: CCOC(C)=O.Cc1cc([N+](=O)[O-])cc(C)c1OCC(=O)O
• InChI: InChI=1S/C10H11NO5.C4H8O2/c1-6-3-8(11(14)15)4-7(2)10(6)16-5-9(12)13;1-3-6-4(2)5/h3-4H,5H2,1-2H3,(H,12,13);3H2,1-2H3
• InChIKey: HPLQITPGHUOZSX-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 115.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.31
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate?

The IUPAC name of 2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate (CID 158548849) is 2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate.

What is the SMILES notation for 2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate?

The canonical SMILES for 2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate is CCOC(C)=O.Cc1cc([N+](=O)[O-])cc(C)c1OCC(=O)O.

What is the InChIKey of 2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate?

The InChIKey is HPLQITPGHUOZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5.C4H8O2/c1-6-3-8(11(14)15)4-7(2)10(6)16-5-9(12)13;1-3-6-4(2)5/h3-4H,5H2,1-2H3,(H,12,13);3H2,1-2H3.

What are the key properties of 2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate?

2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate has a molecular weight of 313.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate is sourced from PubChem (CID 158548849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158548849 — identifiers, structure, computed properties (public domain)

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