methyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate

C13H11BrN2O3 — CID 7663432

IUPACmethyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2ccc(Br)cc2)ccc1=O
InChIInChI=1S/C13H11BrN2O3/c1-19-13(18)8-16-12(17)7-6-11(15-16)9-2-4-10(14)5-3-9/h2-7H,8H2,1H3
InChIKeyQWPNQBIALHPFRG-UHFFFAOYSA-N
MW323.15 g/mol
LogP1.85
Rot. Bonds3

About methyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate

methyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate (PubChem CID 7663432) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is methyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate
PubChem CID7663432
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Namemethyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2ccc(Br)cc2)ccc1=O
InChIInChI=1S/C13H11BrN2O3/c1-19-13(18)8-16-12(17)7-6-11(15-16)9-2-4-10(14)5-3-9/h2-7H,8H2,1H3
InChIKeyQWPNQBIALHPFRG-UHFFFAOYSA-N
XLogP1.85
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate (CID 7663432) is methyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1nc(-c2ccc(Br)cc2)ccc1=O.
What is the InChIKey of methyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate?
The InChIKey is QWPNQBIALHPFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c1-19-13(18)8-16-12(17)7-6-11(15-16)9-2-4-10(14)5-3-9/h2-7H,8H2,1H3.
What are the key properties of methyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate?
methyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate has a molecular weight of 323.15 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 7663432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).