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

C7H6Br2N2O3 — CID 1474492

IUPAC(4,5-dibromo-6-oxopyridazin-1-yl)methyl acetate
SMILESCC(=O)OCn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C7H6Br2N2O3/c1-4(12)14-3-11-7(13)6(9)5(8)2-10-11/h2H,3H2,1H3
InChIKeySMGLXEMCIBDHKQ-UHFFFAOYSA-N
MW325.94 g/mol
LogP1.29
Rot. Bonds2

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

(4,5-dibromo-6-oxopyridazin-1-yl)methyl acetate (PubChem CID 1474492) has the molecular formula C7H6Br2N2O3 and a molecular weight of 325.94 g/mol. Its IUPAC name is (4,5-dibromo-6-oxopyridazin-1-yl)methyl acetate.

Molecular Properties

Compound Name(4,5-dibromo-6-oxopyridazin-1-yl)methyl acetate
PubChem CID1474492
Molecular FormulaC7H6Br2N2O3
Molecular Weight325.94 g/mol
Exact Mass323.87
IUPAC Name(4,5-dibromo-6-oxopyridazin-1-yl)methyl acetate
SMILESCC(=O)OCn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C7H6Br2N2O3/c1-4(12)14-3-11-7(13)6(9)5(8)2-10-11/h2H,3H2,1H3
InChIKeySMGLXEMCIBDHKQ-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,5-dibromo-6-oxopyridazin-1-yl)methyl acetate?
The IUPAC name of (4,5-dibromo-6-oxopyridazin-1-yl)methyl acetate (CID 1474492) is (4,5-dibromo-6-oxopyridazin-1-yl)methyl acetate.
What is the SMILES notation for (4,5-dibromo-6-oxopyridazin-1-yl)methyl acetate?
The canonical SMILES for (4,5-dibromo-6-oxopyridazin-1-yl)methyl acetate is CC(=O)OCn1ncc(Br)c(Br)c1=O.
What is the InChIKey of (4,5-dibromo-6-oxopyridazin-1-yl)methyl acetate?
The InChIKey is SMGLXEMCIBDHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Br2N2O3/c1-4(12)14-3-11-7(13)6(9)5(8)2-10-11/h2H,3H2,1H3.
What are the key properties of (4,5-dibromo-6-oxopyridazin-1-yl)methyl acetate?
(4,5-dibromo-6-oxopyridazin-1-yl)methyl acetate has a molecular weight of 325.94 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromo-6-oxopyridazin-1-yl)methyl acetate is sourced from PubChem (CID 1474492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).