methyl 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetate

C7H6Br2N2O3 — CID 15355996

IUPACmethyl 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetate
SMILESCOC(=O)Cn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C7H6Br2N2O3/c1-14-5(12)3-11-7(13)6(9)4(8)2-10-11/h2H,3H2,1H3
InChIKeyRNGRNABMIRKOTD-UHFFFAOYSA-N
MW325.94 g/mol
LogP0.94
Rot. Bonds2

About methyl 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetate

methyl 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetate (PubChem CID 15355996) has the molecular formula C7H6Br2N2O3 and a molecular weight of 325.94 g/mol. Its IUPAC name is methyl 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetate
PubChem CID15355996
Molecular FormulaC7H6Br2N2O3
Molecular Weight325.94 g/mol
Exact Mass323.87
IUPAC Namemethyl 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetate
SMILESCOC(=O)Cn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C7H6Br2N2O3/c1-14-5(12)3-11-7(13)6(9)4(8)2-10-11/h2H,3H2,1H3
InChIKeyRNGRNABMIRKOTD-UHFFFAOYSA-N
XLogP0.94
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.94
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 2-(4,5-dibromo-6-oxo-1,6-dihydropyridazin-1-yl)acetate
CID 31202849
2-(4,5-Dibromo-6-oxopyridazin-1(6H)-yl)acetic acid
CID 59574142
Ethyl 2-(4,5-dibromo-6-oxopyridazin-1(6H)-yl)acetate
CID 59574424
[4,5-dibromo-6-oxo-1(6H)-pyridazinyl]methyl acetate
CID 1474492
4,5-Dibromo-2-(2-propoxyethyl)pyridazin-3-one
CID 106455792
Methyl 2-(4-amino-5-bromo-6-oxopyridazin-1-yl)acetate
CID 114432877
4,5-Dibromo-2-(2-ethoxyethyl)pyridazin-3-one
CID 115576886
4,5-Dibromo-2-(2-methoxyethyl)pyridazin-3-one
CID 115576914

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetate?
The IUPAC name of methyl 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetate (CID 15355996) is methyl 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetate.
What is the SMILES notation for methyl 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetate?
The canonical SMILES for methyl 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetate is COC(=O)Cn1ncc(Br)c(Br)c1=O.
What is the InChIKey of methyl 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetate?
The InChIKey is RNGRNABMIRKOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Br2N2O3/c1-14-5(12)3-11-7(13)6(9)4(8)2-10-11/h2H,3H2,1H3.
What are the key properties of methyl 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetate?
methyl 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetate has a molecular weight of 325.94 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetate is sourced from PubChem (CID 15355996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).