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

C14H13BrN2O4 — CID 7386837

IUPACethyl 1-(3-bromophenyl)-4-methoxy-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OC
InChIInChI=1S/C14H13BrN2O4/c1-3-21-14(19)13-11(20-2)8-12(18)17(16-13)10-6-4-5-9(15)7-10/h4-8H,3H2,1-2H3
InChIKeyACDMDTDBWKBWMC-UHFFFAOYSA-N
MW353.17 g/mol
LogP2.18
Rot. Bonds4

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

ethyl 1-(3-bromophenyl)-4-methoxy-6-oxopyridazine-3-carboxylate (PubChem CID 7386837) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-4-methoxy-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromophenyl)-4-methoxy-6-oxopyridazine-3-carboxylate
PubChem CID7386837
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Nameethyl 1-(3-bromophenyl)-4-methoxy-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OC
InChIInChI=1S/C14H13BrN2O4/c1-3-21-14(19)13-11(20-2)8-12(18)17(16-13)10-6-4-5-9(15)7-10/h4-8H,3H2,1-2H3
InChIKeyACDMDTDBWKBWMC-UHFFFAOYSA-N
XLogP2.18
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate
CID 7386784
ethyl 1-(3-bromophenyl)-4-[(4-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate
CID 18579741
ethyl 1-(3-bromophenyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 16832652
ethyl 1-(3-bromophenyl)-4-[(2-chlorophenyl)methoxy]-6-oxopyridazine-3-carboxylate
CID 16874434
ethyl 1-(3-bromophenyl)-4-[2-(2-nitroanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 16874416
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-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408
ethyl 1-(3-bromophenyl)-7-methoxy-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxylate
CID 58124968
ethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate
CID 63952233

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromophenyl)-4-methoxy-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(3-bromophenyl)-4-methoxy-6-oxopyridazine-3-carboxylate (CID 7386837) is ethyl 1-(3-bromophenyl)-4-methoxy-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromophenyl)-4-methoxy-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-bromophenyl)-4-methoxy-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OC.
What is the InChIKey of ethyl 1-(3-bromophenyl)-4-methoxy-6-oxopyridazine-3-carboxylate?
The InChIKey is ACDMDTDBWKBWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c1-3-21-14(19)13-11(20-2)8-12(18)17(16-13)10-6-4-5-9(15)7-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 1-(3-bromophenyl)-4-methoxy-6-oxopyridazine-3-carboxylate?
ethyl 1-(3-bromophenyl)-4-methoxy-6-oxopyridazine-3-carboxylate has a molecular weight of 353.17 g/mol, XLogP of 2.18, 4 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-methoxy-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 7386837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).