ethyl 2-(2-amino-2-oxoethyl)-6-(3-bromophenyl)-3-oxopyridazine-4-carboxylate

C15H14BrN3O4 — CID 100785538

IUPACethyl 2-(2-amino-2-oxoethyl)-6-(3-bromophenyl)-3-oxopyridazine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(Br)c2)nn(CC(N)=O)c1=O
InChIInChI=1S/C15H14BrN3O4/c1-2-23-15(22)11-7-12(9-4-3-5-10(16)6-9)18-19(14(11)21)8-13(17)20/h3-7H,2,8H2,1H3,(H2,17,20)
InChIKeyNCKHPGFRSYHBQH-UHFFFAOYSA-N
MW380.20 g/mol
LogP1.33
Rot. Bonds5

About ethyl 2-(2-amino-2-oxoethyl)-6-(3-bromophenyl)-3-oxopyridazine-4-carboxylate

ethyl 2-(2-amino-2-oxoethyl)-6-(3-bromophenyl)-3-oxopyridazine-4-carboxylate (PubChem CID 100785538) has the molecular formula C15H14BrN3O4 and a molecular weight of 380.20 g/mol. Its IUPAC name is ethyl 2-(2-amino-2-oxoethyl)-6-(3-bromophenyl)-3-oxopyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-amino-2-oxoethyl)-6-(3-bromophenyl)-3-oxopyridazine-4-carboxylate
PubChem CID100785538
Molecular FormulaC15H14BrN3O4
Molecular Weight380.20 g/mol
Exact Mass379.02
IUPAC Nameethyl 2-(2-amino-2-oxoethyl)-6-(3-bromophenyl)-3-oxopyridazine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(Br)c2)nn(CC(N)=O)c1=O
InChIInChI=1S/C15H14BrN3O4/c1-2-23-15(22)11-7-12(9-4-3-5-10(16)6-9)18-19(14(11)21)8-13(17)20/h3-7H,2,8H2,1H3,(H2,17,20)
InChIKeyNCKHPGFRSYHBQH-UHFFFAOYSA-N
XLogP1.33
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(2-amino-2-oxoethyl)-6-(3-bromophenyl)-3-oxopyridazine-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-2-oxoethyl)-6-(3-bromophenyl)-3-oxopyridazine-4-carboxylate?
The IUPAC name of ethyl 2-(2-amino-2-oxoethyl)-6-(3-bromophenyl)-3-oxopyridazine-4-carboxylate (CID 100785538) is ethyl 2-(2-amino-2-oxoethyl)-6-(3-bromophenyl)-3-oxopyridazine-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-amino-2-oxoethyl)-6-(3-bromophenyl)-3-oxopyridazine-4-carboxylate?
The canonical SMILES for ethyl 2-(2-amino-2-oxoethyl)-6-(3-bromophenyl)-3-oxopyridazine-4-carboxylate is CCOC(=O)c1cc(-c2cccc(Br)c2)nn(CC(N)=O)c1=O.
What is the InChIKey of ethyl 2-(2-amino-2-oxoethyl)-6-(3-bromophenyl)-3-oxopyridazine-4-carboxylate?
The InChIKey is NCKHPGFRSYHBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O4/c1-2-23-15(22)11-7-12(9-4-3-5-10(16)6-9)18-19(14(11)21)8-13(17)20/h3-7H,2,8H2,1H3,(H2,17,20).
What are the key properties of ethyl 2-(2-amino-2-oxoethyl)-6-(3-bromophenyl)-3-oxopyridazine-4-carboxylate?
ethyl 2-(2-amino-2-oxoethyl)-6-(3-bromophenyl)-3-oxopyridazine-4-carboxylate has a molecular weight of 380.20 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-2-oxoethyl)-6-(3-bromophenyl)-3-oxopyridazine-4-carboxylate is sourced from PubChem (CID 100785538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).