methyl 2-[(2-ethoxy-2-oxoacetyl)amino]benzoate

C12H13NO5 — CID 3136318

IUPACmethyl 2-[(2-ethoxy-2-oxoacetyl)amino]benzoate
SMILESCCOC(=O)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C12H13NO5/c1-3-18-12(16)10(14)13-9-7-5-4-6-8(9)11(15)17-2/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyXYNVBHZKXLHYTK-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.97
Rot. Bonds3

About methyl 2-[(2-ethoxy-2-oxoacetyl)amino]benzoate

methyl 2-[(2-ethoxy-2-oxoacetyl)amino]benzoate (PubChem CID 3136318) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 2-[(2-ethoxy-2-oxoacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-ethoxy-2-oxoacetyl)amino]benzoate
PubChem CID3136318
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namemethyl 2-[(2-ethoxy-2-oxoacetyl)amino]benzoate
SMILESCCOC(=O)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C12H13NO5/c1-3-18-12(16)10(14)13-9-7-5-4-6-8(9)11(15)17-2/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyXYNVBHZKXLHYTK-UHFFFAOYSA-N
XLogP0.97
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-ethoxy-2-oxoacetyl)amino]benzoate?
The IUPAC name of methyl 2-[(2-ethoxy-2-oxoacetyl)amino]benzoate (CID 3136318) is methyl 2-[(2-ethoxy-2-oxoacetyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(2-ethoxy-2-oxoacetyl)amino]benzoate?
The canonical SMILES for methyl 2-[(2-ethoxy-2-oxoacetyl)amino]benzoate is CCOC(=O)C(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[(2-ethoxy-2-oxoacetyl)amino]benzoate?
The InChIKey is XYNVBHZKXLHYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-3-18-12(16)10(14)13-9-7-5-4-6-8(9)11(15)17-2/h4-7H,3H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-[(2-ethoxy-2-oxoacetyl)amino]benzoate?
methyl 2-[(2-ethoxy-2-oxoacetyl)amino]benzoate has a molecular weight of 251.24 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-ethoxy-2-oxoacetyl)amino]benzoate is sourced from PubChem (CID 3136318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).