ethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate

C15H15BrN2O4 — CID 7386784

IUPACethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OCC
InChIInChI=1S/C15H15BrN2O4/c1-3-21-12-9-13(19)18(11-7-5-6-10(16)8-11)17-14(12)15(20)22-4-2/h5-9H,3-4H2,1-2H3
InChIKeyKQQVAYAPEHUOSU-UHFFFAOYSA-N
MW367.20 g/mol
LogP2.57
Rot. Bonds5

About ethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate

ethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate (PubChem CID 7386784) has the molecular formula C15H15BrN2O4 and a molecular weight of 367.20 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate
PubChem CID7386784
Molecular FormulaC15H15BrN2O4
Molecular Weight367.20 g/mol
Exact Mass366.02
IUPAC Nameethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OCC
InChIInChI=1S/C15H15BrN2O4/c1-3-21-12-9-13(19)18(11-7-5-6-10(16)8-11)17-14(12)15(20)22-4-2/h5-9H,3-4H2,1-2H3
InChIKeyKQQVAYAPEHUOSU-UHFFFAOYSA-N
XLogP2.57
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(3-bromophenyl)-4-methoxy-6-oxopyridazine-3-carboxylate
CID 7386837
ethyl 1-(3-bromophenyl)-4-[(4-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate
CID 18579741
ethyl 1-(3-bromophenyl)-4-[(2-chlorophenyl)methoxy]-6-oxopyridazine-3-carboxylate
CID 16874434
ethyl 1-(3-bromophenyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 16832652
ethyl 1-(3-bromophenyl)-4-[2-(2-nitroanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 16874416
ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7386822
ethyl 1-(3-bromophenyl)-4-methyl-5-phenylpyrazole-3-carboxylate
CID 52951025
ethyl 4-(4-bromophenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579674
ethyl 5-amino-1-(3-bromophenyl)-4-cyanopyrazole-3-carboxylate
CID 46739210
ethyl 1-(3-chlorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate
CID 54706485
ethyl 4-[(2-ethoxybenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16802219
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate (CID 7386784) is ethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OCC.
What is the InChIKey of ethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate?
The InChIKey is KQQVAYAPEHUOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O4/c1-3-21-12-9-13(19)18(11-7-5-6-10(16)8-11)17-14(12)15(20)22-4-2/h5-9H,3-4H2,1-2H3.
What are the key properties of ethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate?
ethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate has a molecular weight of 367.20 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 7386784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).