ethyl 2-[(5-bromo-4-methyl-3-oxocyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate

C12H12BrNO4 — CID 54150246

IUPACethyl 2-[(5-bromo-4-methyl-3-oxocyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(Br)c(C)c(=O)c1
InChIInChI=1S/C12H12BrNO4/c1-3-18-12(17)11(16)14-8-4-5-9(13)7(2)10(15)6-8/h4-6H,3H2,1-2H3,(H,14,16)
InChIKeyOHFLDGZGJBVTGT-UHFFFAOYSA-N
MW314.14 g/mol
LogP1.62
Rot. Bonds2

About ethyl 2-[(5-bromo-4-methyl-3-oxocyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate

ethyl 2-[(5-bromo-4-methyl-3-oxocyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate (PubChem CID 54150246) has the molecular formula C12H12BrNO4 and a molecular weight of 314.14 g/mol. Its IUPAC name is ethyl 2-[(5-bromo-4-methyl-3-oxocyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(5-bromo-4-methyl-3-oxocyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate
PubChem CID54150246
Molecular FormulaC12H12BrNO4
Molecular Weight314.14 g/mol
Exact Mass312.99
IUPAC Nameethyl 2-[(5-bromo-4-methyl-3-oxocyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(Br)c(C)c(=O)c1
InChIInChI=1S/C12H12BrNO4/c1-3-18-12(17)11(16)14-8-4-5-9(13)7(2)10(15)6-8/h4-6H,3H2,1-2H3,(H,14,16)
InChIKeyOHFLDGZGJBVTGT-UHFFFAOYSA-N
XLogP1.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(5-bromo-4-methyl-3-oxocyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromo-4-methyl-3-oxocyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(5-bromo-4-methyl-3-oxocyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate (CID 54150246) is ethyl 2-[(5-bromo-4-methyl-3-oxocyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(5-bromo-4-methyl-3-oxocyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(5-bromo-4-methyl-3-oxocyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1ccc(Br)c(C)c(=O)c1.
What is the InChIKey of ethyl 2-[(5-bromo-4-methyl-3-oxocyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate?
The InChIKey is OHFLDGZGJBVTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c1-3-18-12(17)11(16)14-8-4-5-9(13)7(2)10(15)6-8/h4-6H,3H2,1-2H3,(H,14,16).
What are the key properties of ethyl 2-[(5-bromo-4-methyl-3-oxocyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate?
ethyl 2-[(5-bromo-4-methyl-3-oxocyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate has a molecular weight of 314.14 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromo-4-methyl-3-oxocyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate is sourced from PubChem (CID 54150246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).