Methyl 3,4-dihydroxy-5-(methylamino)benzoate

C₉H₁₁NO₄ — CID 130016117

About Methyl 3,4-dihydroxy-5-(methylamino)benzoate

Methyl 3,4-dihydroxy-5-(methylamino)benzoate (PubChem CID 130016117) has the molecular formula C₉H₁₁NO₄ and a molecular weight of 197.19 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-5-(methylamino)benzoate.

Molecular Properties

• Compound Name: Methyl 3,4-dihydroxy-5-(methylamino)benzoate
• PubChem CID: 130016117
• Molecular Formula: C₉H₁₁NO₄
• Molecular Weight: 197.19 g/mol
• Exact Mass: 197.07
• IUPAC Name: methyl 3,4-dihydroxy-5-(methylamino)benzoate
• SMILES: CNc1cc(C(=O)OC)cc(O)c1O
• InChI: InChI=1S/C9H11NO4/c1-10-6-3-5(9(13)14-2)4-7(11)8(6)12/h3-4,10-12H,1-2H3
• InChIKey: CCLOYWPLABNXGF-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	197.19
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 3,4-dihydroxy-5-(methylamino)benzoate?

The IUPAC name of Methyl 3,4-dihydroxy-5-(methylamino)benzoate (CID 130016117) is methyl 3,4-dihydroxy-5-(methylamino)benzoate.

What is the SMILES notation for Methyl 3,4-dihydroxy-5-(methylamino)benzoate?

The canonical SMILES for Methyl 3,4-dihydroxy-5-(methylamino)benzoate is CNc1cc(C(=O)OC)cc(O)c1O.

What is the InChIKey of Methyl 3,4-dihydroxy-5-(methylamino)benzoate?

The InChIKey is CCLOYWPLABNXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-10-6-3-5(9(13)14-2)4-7(11)8(6)12/h3-4,10-12H,1-2H3.

What are the key properties of Methyl 3,4-dihydroxy-5-(methylamino)benzoate?

Methyl 3,4-dihydroxy-5-(methylamino)benzoate has a molecular weight of 197.19 g/mol, XLogP of 0.93, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3,4-dihydroxy-5-(methylamino)benzoate is sourced from PubChem (CID 130016117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130016117 — identifiers, structure, computed properties (public domain)

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