(2-ethoxy-2-oxoethyl) 2-oxo-2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]acetate

C13H13NO6 — CID 12557695

IUPAC(2-ethoxy-2-oxoethyl) 2-oxo-2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]acetate
SMILESCCOC(=O)COC(=O)C(=O)Nc1cccccc1=O
InChIInChI=1S/C13H13NO6/c1-2-19-11(16)8-20-13(18)12(17)14-9-6-4-3-5-7-10(9)15/h3-7H,2,8H2,1H3,(H,14,15,17)
InChIKeyFCFDXRQGECCBQF-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.09
Rot. Bonds4

About (2-ethoxy-2-oxoethyl) 2-oxo-2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]acetate

(2-ethoxy-2-oxoethyl) 2-oxo-2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]acetate (PubChem CID 12557695) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl) 2-oxo-2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]acetate.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl) 2-oxo-2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]acetate
PubChem CID12557695
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name(2-ethoxy-2-oxoethyl) 2-oxo-2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]acetate
SMILESCCOC(=O)COC(=O)C(=O)Nc1cccccc1=O
InChIInChI=1S/C13H13NO6/c1-2-19-11(16)8-20-13(18)12(17)14-9-6-4-3-5-7-10(9)15/h3-7H,2,8H2,1H3,(H,14,15,17)
InChIKeyFCFDXRQGECCBQF-UHFFFAOYSA-N
XLogP0.09
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-ethoxy-2-oxoethyl) 2-oxo-2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate
CID 12557671
ethyl 2-[2-(methylaminomethyl)anilino]-2-oxoacetate
CID 61408382
ethyl 2-(2-butan-2-ylanilino)-2-oxoacetate
CID 3687050
ethyl 2-oxo-2-[(7-oxo-2-phenoxycyclohepta-1,3,5-trien-1-yl)amino]acetate
CID 12557657
ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-phenylanilino]-2-oxoacetate
CID 21416812
ethyl 2-[2-(tert-butylcarbamoyl)anilino]-2-oxoacetate
CID 2991099
3-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)butanamide
CID 121217123
butyl 2-(2-fluoroanilino)-2-oxoacetate
CID 6423021
ethyl 2-[[1-[(2-ethoxy-2-oxoacetyl)amino]naphthalen-2-yl]amino]-2-oxoacetate
CID 15066353
ethyl 3-oxo-3-[2-(2-phenoxyethoxy)anilino]propanoate
CID 17130997
decyl 2-(2-ethylanilino)-2-oxoacetate
CID 6423339
3,4-bis[(2-ethoxy-2-oxoacetyl)amino]benzoic acid
CID 23451570

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl) 2-oxo-2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]acetate?
The IUPAC name of (2-ethoxy-2-oxoethyl) 2-oxo-2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]acetate (CID 12557695) is (2-ethoxy-2-oxoethyl) 2-oxo-2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]acetate.
What is the SMILES notation for (2-ethoxy-2-oxoethyl) 2-oxo-2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]acetate?
The canonical SMILES for (2-ethoxy-2-oxoethyl) 2-oxo-2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]acetate is CCOC(=O)COC(=O)C(=O)Nc1cccccc1=O.
What is the InChIKey of (2-ethoxy-2-oxoethyl) 2-oxo-2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]acetate?
The InChIKey is FCFDXRQGECCBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6/c1-2-19-11(16)8-20-13(18)12(17)14-9-6-4-3-5-7-10(9)15/h3-7H,2,8H2,1H3,(H,14,15,17).
What are the key properties of (2-ethoxy-2-oxoethyl) 2-oxo-2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]acetate?
(2-ethoxy-2-oxoethyl) 2-oxo-2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]acetate has a molecular weight of 279.25 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl) 2-oxo-2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]acetate is sourced from PubChem (CID 12557695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).