(3,5-dichlorophenyl)boronic acid;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 3-(3,5-dichlorophenyl)-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate

C30H24BBrCl4N6O8 — CID 163743315

IUPAC(3,5-dichlorophenyl)boronic acid;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 3-(3,5-dichlorophenyl)-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate
SMILESCCOC(=O)c1c[nH]n2c(-c3cc(Cl)cc(Cl)c3)cnc2c1=O.CCOC(=O)c1c[nH]n2c(Br)cnc2c1=O.OB(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H11Cl2N3O3.C9H8BrN3O3.C6H5BCl2O2/c1-2-23-15(22)11-6-19-20-12(7-18-14(20)13(11)21)8-3-9(16)5-10(17)4-8;1-2-16-9(15)5-3-12-13-6(10)4-11-8(13)7(5)14;8-5-1-4(7(10)11)2-6(9)3-5/h3-7,19H,2H2,1H3;3-4,12H,2H2,1H3;1-3,10-11H
InChIKeyNKWKTKTTWYFLIX-UHFFFAOYSA-N
MW829.08 g/mol
LogP4.81
Rot. Bonds6

About (3,5-dichlorophenyl)boronic acid;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 3-(3,5-dichlorophenyl)-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate

(3,5-dichlorophenyl)boronic acid;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 3-(3,5-dichlorophenyl)-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate (PubChem CID 163743315) has the molecular formula C30H24BBrCl4N6O8 and a molecular weight of 829.08 g/mol. Its IUPAC name is (3,5-dichlorophenyl)boronic acid;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 3-(3,5-dichlorophenyl)-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)boronic acid;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 3-(3,5-dichlorophenyl)-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate
PubChem CID163743315
Molecular FormulaC30H24BBrCl4N6O8
Molecular Weight829.08 g/mol
Exact Mass825.97
IUPAC Name(3,5-dichlorophenyl)boronic acid;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 3-(3,5-dichlorophenyl)-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate
SMILESCCOC(=O)c1c[nH]n2c(-c3cc(Cl)cc(Cl)c3)cnc2c1=O.CCOC(=O)c1c[nH]n2c(Br)cnc2c1=O.OB(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H11Cl2N3O3.C9H8BrN3O3.C6H5BCl2O2/c1-2-23-15(22)11-6-19-20-12(7-18-14(20)13(11)21)8-3-9(16)5-10(17)4-8;1-2-16-9(15)5-3-12-13-6(10)4-11-8(13)7(5)14;8-5-1-4(7(10)11)2-6(9)3-5/h3-7,19H,2H2,1H3;3-4,12H,2H2,1H3;1-3,10-11H
InChIKeyNKWKTKTTWYFLIX-UHFFFAOYSA-N
XLogP4.81
TPSA193.38 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.08
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3,5-dichlorophenyl)boronic acid;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 3-(3,5-dichlorophenyl)-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate with MolForge

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Related Compounds

ethyl 2-(3,5-dichlorophenyl)-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate
CID 162494484
ethyl 8-bromo-2-(3,5-dichlorophenyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 2-(3,5-dichlorophenyl)-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate
CID 163938511
ethyl 5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxylate
CID 75176283
3-ethoxycarbonyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 67540522
(6-ethoxycarbonyl-8-ethyl-5-oxo-1,8-naphthyridin-3-yl)boronic acid
CID 140944007
dipotassium;deuteriomethane;ethyl 3-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3-oxopropanoate;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;fluoromethane;hydride;oxido formate
CID 163625145
ethyl 5-bromo-4-chloro-2-hydroxybenzoate
CID 19701624
ethyl 2-methyl-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate
CID 162494493
diethyl 4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-3,8-dicarboxylate
CID 139267074
(5-ethoxycarbonyl-6-methoxy-3-pyridinyl)boronic acid
CID 170902896
CID 171352742
CID 171352742
ethyl 3-bromo-5-chloro-2-ethoxybenzoate
CID 50880228

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)boronic acid;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 3-(3,5-dichlorophenyl)-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate?
The IUPAC name of (3,5-dichlorophenyl)boronic acid;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 3-(3,5-dichlorophenyl)-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate (CID 163743315) is (3,5-dichlorophenyl)boronic acid;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 3-(3,5-dichlorophenyl)-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl)boronic acid;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 3-(3,5-dichlorophenyl)-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl)boronic acid;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 3-(3,5-dichlorophenyl)-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate is CCOC(=O)c1c[nH]n2c(-c3cc(Cl)cc(Cl)c3)cnc2c1=O.CCOC(=O)c1c[nH]n2c(Br)cnc2c1=O.OB(O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3,5-dichlorophenyl)boronic acid;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 3-(3,5-dichlorophenyl)-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate?
The InChIKey is NKWKTKTTWYFLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O3.C9H8BrN3O3.C6H5BCl2O2/c1-2-23-15(22)11-6-19-20-12(7-18-14(20)13(11)21)8-3-9(16)5-10(17)4-8;1-2-16-9(15)5-3-12-13-6(10)4-11-8(13)7(5)14;8-5-1-4(7(10)11)2-6(9)3-5/h3-7,19H,2H2,1H3;3-4,12H,2H2,1H3;1-3,10-11H.
What are the key properties of (3,5-dichlorophenyl)boronic acid;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 3-(3,5-dichlorophenyl)-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate?
(3,5-dichlorophenyl)boronic acid;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 3-(3,5-dichlorophenyl)-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate has a molecular weight of 829.08 g/mol, XLogP of 4.81, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)boronic acid;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 3-(3,5-dichlorophenyl)-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate is sourced from PubChem (CID 163743315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).