Ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate

C₁₃H₁₇NO₅ — CID 138478950

About Ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate

Ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate (PubChem CID 138478950) has the molecular formula C₁₃H₁₇NO₅ and a molecular weight of 267.28 g/mol. Its IUPAC name is ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate.

Molecular Properties

• Compound Name: Ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate
• PubChem CID: 138478950
• Molecular Formula: C₁₃H₁₇NO₅
• Molecular Weight: 267.28 g/mol
• Exact Mass: 267.11
• IUPAC Name: ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate
• SMILES: CCOC(=O)c1cc2c(cc1N)OCCOCCO2
• InChI: InChI=1S/C13H17NO5/c1-2-17-13(15)9-7-11-12(8-10(9)14)19-6-4-16-3-5-18-11/h7-8H,2-6,14H2,1H3
• InChIKey: QGZFYEQGZLOGPS-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 80.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	267.28
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate?

The IUPAC name of Ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate (CID 138478950) is ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate.

What is the SMILES notation for Ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate?

The canonical SMILES for Ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate is CCOC(=O)c1cc2c(cc1N)OCCOCCO2.

What is the InChIKey of Ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate?

The InChIKey is QGZFYEQGZLOGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-2-17-13(15)9-7-11-12(8-10(9)14)19-6-4-16-3-5-18-11/h7-8H,2-6,14H2,1H3.

What are the key properties of Ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate?

Ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate is sourced from PubChem (CID 138478950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138478950 — identifiers, structure, computed properties (public domain)

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