methyl 1-(2,4-dibromo-5-methoxyphenyl)-4-oxopyridazine-3-carboxylate

C13H10Br2N2O4 — CID 103416932

IUPACmethyl 1-(2,4-dibromo-5-methoxyphenyl)-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cc(OC)c(Br)cc2Br)ccc1=O
InChIInChI=1S/C13H10Br2N2O4/c1-20-11-6-9(7(14)5-8(11)15)17-4-3-10(18)12(16-17)13(19)21-2/h3-6H,1-2H3
InChIKeySFOJQAXMDIZIPA-UHFFFAOYSA-N
MW418.04 g/mol
LogP2.55
Rot. Bonds3

About methyl 1-(2,4-dibromo-5-methoxyphenyl)-4-oxopyridazine-3-carboxylate

methyl 1-(2,4-dibromo-5-methoxyphenyl)-4-oxopyridazine-3-carboxylate (PubChem CID 103416932) has the molecular formula C13H10Br2N2O4 and a molecular weight of 418.04 g/mol. Its IUPAC name is methyl 1-(2,4-dibromo-5-methoxyphenyl)-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,4-dibromo-5-methoxyphenyl)-4-oxopyridazine-3-carboxylate
PubChem CID103416932
Molecular FormulaC13H10Br2N2O4
Molecular Weight418.04 g/mol
Exact Mass415.90
IUPAC Namemethyl 1-(2,4-dibromo-5-methoxyphenyl)-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cc(OC)c(Br)cc2Br)ccc1=O
InChIInChI=1S/C13H10Br2N2O4/c1-20-11-6-9(7(14)5-8(11)15)17-4-3-10(18)12(16-17)13(19)21-2/h3-6H,1-2H3
InChIKeySFOJQAXMDIZIPA-UHFFFAOYSA-N
XLogP2.55
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.04
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(2-bromophenyl)-4-oxopyridazine-3-carboxylate
CID 63952034
methyl 1-(2-bromo-4-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63980657
methyl 1-(4-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate
CID 63953235
methyl 1-(4-chlorophenyl)-4-oxopyridazine-3-carboxylate
CID 2764302
methyl 1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate
CID 63953640
methyl 1-(4-fluoro-2-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63981095
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
ethyl 1-(5-bromo-2,4-difluorophenyl)-4-oxopyridazine-3-carboxylate
CID 102855148
methyl 1-(3-ethoxyphenyl)-4-oxopyridazine-3-carboxylate
CID 63981532
ethyl 1-(4-bromo-2-methylphenyl)-4-oxopyridazine-3-carboxylate
CID 81286998
methyl 5-bromo-4-methoxy-2-pyrrolidin-1-ylbenzoate
CID 168513275
methyl 1-(3-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63982812

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,4-dibromo-5-methoxyphenyl)-4-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 1-(2,4-dibromo-5-methoxyphenyl)-4-oxopyridazine-3-carboxylate (CID 103416932) is methyl 1-(2,4-dibromo-5-methoxyphenyl)-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-(2,4-dibromo-5-methoxyphenyl)-4-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 1-(2,4-dibromo-5-methoxyphenyl)-4-oxopyridazine-3-carboxylate is COC(=O)c1nn(-c2cc(OC)c(Br)cc2Br)ccc1=O.
What is the InChIKey of methyl 1-(2,4-dibromo-5-methoxyphenyl)-4-oxopyridazine-3-carboxylate?
The InChIKey is SFOJQAXMDIZIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N2O4/c1-20-11-6-9(7(14)5-8(11)15)17-4-3-10(18)12(16-17)13(19)21-2/h3-6H,1-2H3.
What are the key properties of methyl 1-(2,4-dibromo-5-methoxyphenyl)-4-oxopyridazine-3-carboxylate?
methyl 1-(2,4-dibromo-5-methoxyphenyl)-4-oxopyridazine-3-carboxylate has a molecular weight of 418.04 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,4-dibromo-5-methoxyphenyl)-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 103416932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).