ethyl 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylate

C18H19BrN2O4 — CID 100786074

IUPACethyl 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylate
SMILESCCOC(=O)c1cc(C(=O)C(C)(C)C)nn(-c2cccc(Br)c2)c1=O
InChIInChI=1S/C18H19BrN2O4/c1-5-25-17(24)13-10-14(15(22)18(2,3)4)20-21(16(13)23)12-8-6-7-11(19)9-12/h6-10H,5H2,1-4H3
InChIKeyAIVBLXJAHURUMY-UHFFFAOYSA-N
MW407.26 g/mol
LogP3.40
Rot. Bonds4

About ethyl 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylate

ethyl 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylate (PubChem CID 100786074) has the molecular formula C18H19BrN2O4 and a molecular weight of 407.26 g/mol. Its IUPAC name is ethyl 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylate
PubChem CID100786074
Molecular FormulaC18H19BrN2O4
Molecular Weight407.26 g/mol
Exact Mass406.05
IUPAC Nameethyl 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylate
SMILESCCOC(=O)c1cc(C(=O)C(C)(C)C)nn(-c2cccc(Br)c2)c1=O
InChIInChI=1S/C18H19BrN2O4/c1-5-25-17(24)13-10-14(15(22)18(2,3)4)20-21(16(13)23)12-8-6-7-11(19)9-12/h6-10H,5H2,1-4H3
InChIKeyAIVBLXJAHURUMY-UHFFFAOYSA-N
XLogP3.40
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-(2,2-dimethylpropanoyl)-3-oxo-2-phenylpyridazine-4-carboxylate
CID 100786022
2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid
CID 100785935
ethyl 6-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)-3-oxopyridazine-4-carboxylate
CID 100786031
ethyl 6-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylate
CID 100786062
ethyl 1-(3-bromophenyl)-4-methoxy-6-oxopyridazine-3-carboxylate
CID 7386837
ethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate
CID 7386784
ethyl 1-(3-bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 52951154
methyl 1-(3-bromophenyl)-5-tert-butylpyrazole-3-carboxylate
CID 62874797
ethyl 2-(2-amino-2-oxoethyl)-6-(3-bromophenyl)-3-oxopyridazine-4-carboxylate
CID 100785538
ethyl 1-(3-bromophenyl)-4-methyl-5-phenylpyrazole-3-carboxylate
CID 52951025
ethyl 5-amino-1-(3-bromophenyl)-4-cyanopyrazole-3-carboxylate
CID 46739210
ethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate
CID 63952233

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylate?
The IUPAC name of ethyl 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylate (CID 100786074) is ethyl 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylate?
The canonical SMILES for ethyl 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylate is CCOC(=O)c1cc(C(=O)C(C)(C)C)nn(-c2cccc(Br)c2)c1=O.
What is the InChIKey of ethyl 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylate?
The InChIKey is AIVBLXJAHURUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4/c1-5-25-17(24)13-10-14(15(22)18(2,3)4)20-21(16(13)23)12-8-6-7-11(19)9-12/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylate?
ethyl 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylate has a molecular weight of 407.26 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylate is sourced from PubChem (CID 100786074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).