ethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate

C15H15BrN2O3 — CID 63952233

IUPACethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)cc(CC)c1=O
InChIInChI=1S/C15H15BrN2O3/c1-3-10-9-18(12-7-5-6-11(16)8-12)17-13(14(10)19)15(20)21-4-2/h5-9H,3-4H2,1-2H3
InChIKeyULDOPSVNGUEUGM-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.73
Rot. Bonds4

About ethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate

ethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate (PubChem CID 63952233) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate
PubChem CID63952233
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Nameethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)cc(CC)c1=O
InChIInChI=1S/C15H15BrN2O3/c1-3-10-9-18(12-7-5-6-11(16)8-12)17-13(14(10)19)15(20)21-4-2/h5-9H,3-4H2,1-2H3
InChIKeyULDOPSVNGUEUGM-UHFFFAOYSA-N
XLogP2.73
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate (CID 63952233) is ethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Br)c2)cc(CC)c1=O.
What is the InChIKey of ethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate?
The InChIKey is ULDOPSVNGUEUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-3-10-9-18(12-7-5-6-11(16)8-12)17-13(14(10)19)15(20)21-4-2/h5-9H,3-4H2,1-2H3.
What are the key properties of ethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate?
ethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate has a molecular weight of 351.20 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 63952233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).