ethyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate

C12H13NO5 — CID 12557671

IUPACethyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(OC)cccc1=O
InChIInChI=1S/C12H13NO5/c1-3-18-12(16)11(15)13-9-7-8(17-2)5-4-6-10(9)14/h4-7H,3H2,1-2H3,(H,13,14,15)
InChIKeyVTHSTNJFGKLPRT-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.56
Rot. Bonds3

About ethyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate

ethyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate (PubChem CID 12557671) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate
PubChem CID12557671
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Nameethyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(OC)cccc1=O
InChIInChI=1S/C12H13NO5/c1-3-18-12(16)11(15)13-9-7-8(17-2)5-4-6-10(9)14/h4-7H,3H2,1-2H3,(H,13,14,15)
InChIKeyVTHSTNJFGKLPRT-UHFFFAOYSA-N
XLogP0.56
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 ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,5-dimethoxyanilino)-2-oxoacetate
CID 3494164
6-[(2-ethoxy-2-oxoacetyl)amino]-1-[(3-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 141014161
ethyl 2-[[2-(3-methoxyphenyl)-1,3-oxazol-5-yl]amino]-2-oxoacetate
CID 13172203
ethyl 2-[3-[(2-ethoxy-2-oxoacetyl)amino]-4-methoxyanilino]-2-oxoacetate
CID 12897325
ethyl 2-oxo-2-[(7-oxo-2-phenoxycyclohepta-1,3,5-trien-1-yl)amino]acetate
CID 12557657
ethyl 2-(2,5-dimethoxy-4-methylanilino)-2-oxoacetate
CID 115141832
ethyl 2-(4-fluoro-2-methoxyanilino)-2-oxoacetate
CID 54967859
ethyl 2-[2,4-dichloro-5-[(2-ethoxy-2-oxoacetyl)amino]anilino]-2-oxoacetate
CID 12897311
ethyl 2-[[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]amino]-2-oxoacetate
CID 7548348
ethyl 2-(2,5-dihydroxyanilino)-2-oxoacetate
CID 12803557
ethyl 2-(4-chloro-2,5-dimethoxyanilino)-2-oxoacetate
CID 3311966
ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
CID 104503715

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate (CID 12557671) is ethyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(OC)cccc1=O.
What is the InChIKey of ethyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate?
The InChIKey is VTHSTNJFGKLPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-3-18-12(16)11(15)13-9-7-8(17-2)5-4-6-10(9)14/h4-7H,3H2,1-2H3,(H,13,14,15).
What are the key properties of ethyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate?
ethyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate has a molecular weight of 251.24 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate is sourced from PubChem (CID 12557671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).