2-(4-methanehydrazonoyl-3-methoxyphenyl)acetic acid

C₁₀H₁₂N₂O₃ — CID 168531416

About 2-(4-methanehydrazonoyl-3-methoxyphenyl)acetic acid

2-(4-methanehydrazonoyl-3-methoxyphenyl)acetic acid (PubChem CID 168531416) has the molecular formula C₁₀H₁₂N₂O₃ and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-(4-methanehydrazonoyl-3-methoxyphenyl)acetic acid.

Molecular Properties

• Compound Name: 2-(4-methanehydrazonoyl-3-methoxyphenyl)acetic acid
• PubChem CID: 168531416
• Molecular Formula: C₁₀H₁₂N₂O₃
• Molecular Weight: 208.22 g/mol
• Exact Mass: 208.08
• IUPAC Name: 2-(4-methanehydrazonoyl-3-methoxyphenyl)acetic acid
• SMILES: COc1cc(CC(=O)O)ccc1C=NN
• InChI: InChI=1S/C10H12N2O3/c1-15-9-4-7(5-10(13)14)2-3-8(9)6-12-11/h2-4,6H,5,11H2,1H3,(H,13,14)
• InChIKey: JBMYSMIPCDRAQA-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 84.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	208.22
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-methanehydrazonoyl-3-methoxyphenyl)acetic acid?

The IUPAC name of 2-(4-methanehydrazonoyl-3-methoxyphenyl)acetic acid (CID 168531416) is 2-(4-methanehydrazonoyl-3-methoxyphenyl)acetic acid.

What is the SMILES notation for 2-(4-methanehydrazonoyl-3-methoxyphenyl)acetic acid?

The canonical SMILES for 2-(4-methanehydrazonoyl-3-methoxyphenyl)acetic acid is COc1cc(CC(=O)O)ccc1C=NN.

What is the InChIKey of 2-(4-methanehydrazonoyl-3-methoxyphenyl)acetic acid?

The InChIKey is JBMYSMIPCDRAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-15-9-4-7(5-10(13)14)2-3-8(9)6-12-11/h2-4,6H,5,11H2,1H3,(H,13,14).

What are the key properties of 2-(4-methanehydrazonoyl-3-methoxyphenyl)acetic acid?

2-(4-methanehydrazonoyl-3-methoxyphenyl)acetic acid has a molecular weight of 208.22 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methanehydrazonoyl-3-methoxyphenyl)acetic acid is sourced from PubChem (CID 168531416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168531416 — identifiers, structure, computed properties (public domain)

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