methyl 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]acetate

C7H8BrN3O3 — CID 114385913

IUPACmethyl 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]acetate
SMILESCOC(=O)CNc1cn[nH]c(=O)c1Br
InChIInChI=1S/C7H8BrN3O3/c1-14-5(12)3-9-4-2-10-11-7(13)6(4)8/h2H,3H2,1H3,(H2,9,11,13)
InChIKeyOIIDQXAHNSUJAR-UHFFFAOYSA-N
MW262.06 g/mol
LogP0.12
Rot. Bonds3

About methyl 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]acetate

methyl 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]acetate (PubChem CID 114385913) has the molecular formula C7H8BrN3O3 and a molecular weight of 262.06 g/mol. Its IUPAC name is methyl 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]acetate
PubChem CID114385913
Molecular FormulaC7H8BrN3O3
Molecular Weight262.06 g/mol
Exact Mass260.97
IUPAC Namemethyl 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]acetate
SMILESCOC(=O)CNc1cn[nH]c(=O)c1Br
InChIInChI=1S/C7H8BrN3O3/c1-14-5(12)3-9-4-2-10-11-7(13)6(4)8/h2H,3H2,1H3,(H2,9,11,13)
InChIKeyOIIDQXAHNSUJAR-UHFFFAOYSA-N
XLogP0.12
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.06
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]acetate?
The IUPAC name of methyl 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]acetate (CID 114385913) is methyl 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]acetate.
What is the SMILES notation for methyl 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]acetate?
The canonical SMILES for methyl 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]acetate is COC(=O)CNc1cn[nH]c(=O)c1Br.
What is the InChIKey of methyl 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]acetate?
The InChIKey is OIIDQXAHNSUJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3O3/c1-14-5(12)3-9-4-2-10-11-7(13)6(4)8/h2H,3H2,1H3,(H2,9,11,13).
What are the key properties of methyl 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]acetate?
methyl 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]acetate has a molecular weight of 262.06 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]acetate is sourced from PubChem (CID 114385913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).