Methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate

C₁₀H₇F₂NO₅ — CID 112616624

About Methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate

Methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate (PubChem CID 112616624) has the molecular formula C₁₀H₇F₂NO₅ and a molecular weight of 259.16 g/mol. Its IUPAC name is methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate.

Molecular Properties

• Compound Name: Methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
• PubChem CID: 112616624
• Molecular Formula: C₁₀H₇F₂NO₅
• Molecular Weight: 259.16 g/mol
• Exact Mass: 259.03
• IUPAC Name: methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
• SMILES: COC(=O)C(=O)Nc1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C10H7F2NO5/c1-16-9(15)8(14)13-5-2-3-6-7(4-5)18-10(11,12)17-6/h2-4H,1H3,(H,13,14)
• InChIKey: NYHGYYWMJCNEKH-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	259.16
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate?

The IUPAC name of Methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate (CID 112616624) is methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate.

What is the SMILES notation for Methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate?

The canonical SMILES for Methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate is COC(=O)C(=O)Nc1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of Methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate?

The InChIKey is NYHGYYWMJCNEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2NO5/c1-16-9(15)8(14)13-5-2-3-6-7(4-5)18-10(11,12)17-6/h2-4H,1H3,(H,13,14).

What are the key properties of Methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate?

Methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate has a molecular weight of 259.16 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate is sourced from PubChem (CID 112616624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 112616624 — identifiers, structure, computed properties (public domain)

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