4,5-dibromo-2-[(5,5-dimethyloxolan-2-yl)methyl]pyridazin-3-one

C11H14Br2N2O2 — CID 114386373

IUPAC4,5-dibromo-2-[(5,5-dimethyloxolan-2-yl)methyl]pyridazin-3-one
SMILESCC1(C)CCC(Cn2ncc(Br)c(Br)c2=O)O1
InChIInChI=1S/C11H14Br2N2O2/c1-11(2)4-3-7(17-11)6-15-10(16)9(13)8(12)5-14-15/h5,7H,3-4,6H2,1-2H3
InChIKeyPBUBXTVWGUZAAO-UHFFFAOYSA-N
MW366.05 g/mol
LogP2.73
Rot. Bonds2

About 4,5-dibromo-2-[(5,5-dimethyloxolan-2-yl)methyl]pyridazin-3-one

4,5-dibromo-2-[(5,5-dimethyloxolan-2-yl)methyl]pyridazin-3-one (PubChem CID 114386373) has the molecular formula C11H14Br2N2O2 and a molecular weight of 366.05 g/mol. Its IUPAC name is 4,5-dibromo-2-[(5,5-dimethyloxolan-2-yl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dibromo-2-[(5,5-dimethyloxolan-2-yl)methyl]pyridazin-3-one
PubChem CID114386373
Molecular FormulaC11H14Br2N2O2
Molecular Weight366.05 g/mol
Exact Mass363.94
IUPAC Name4,5-dibromo-2-[(5,5-dimethyloxolan-2-yl)methyl]pyridazin-3-one
SMILESCC1(C)CCC(Cn2ncc(Br)c(Br)c2=O)O1
InChIInChI=1S/C11H14Br2N2O2/c1-11(2)4-3-7(17-11)6-15-10(16)9(13)8(12)5-14-15/h5,7H,3-4,6H2,1-2H3
InChIKeyPBUBXTVWGUZAAO-UHFFFAOYSA-N
XLogP2.73
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.05
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-[(5,5-dimethyloxolan-2-yl)methyl]pyridazin-3-one?
The IUPAC name of 4,5-dibromo-2-[(5,5-dimethyloxolan-2-yl)methyl]pyridazin-3-one (CID 114386373) is 4,5-dibromo-2-[(5,5-dimethyloxolan-2-yl)methyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dibromo-2-[(5,5-dimethyloxolan-2-yl)methyl]pyridazin-3-one?
The canonical SMILES for 4,5-dibromo-2-[(5,5-dimethyloxolan-2-yl)methyl]pyridazin-3-one is CC1(C)CCC(Cn2ncc(Br)c(Br)c2=O)O1.
What is the InChIKey of 4,5-dibromo-2-[(5,5-dimethyloxolan-2-yl)methyl]pyridazin-3-one?
The InChIKey is PBUBXTVWGUZAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2N2O2/c1-11(2)4-3-7(17-11)6-15-10(16)9(13)8(12)5-14-15/h5,7H,3-4,6H2,1-2H3.
What are the key properties of 4,5-dibromo-2-[(5,5-dimethyloxolan-2-yl)methyl]pyridazin-3-one?
4,5-dibromo-2-[(5,5-dimethyloxolan-2-yl)methyl]pyridazin-3-one has a molecular weight of 366.05 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-[(5,5-dimethyloxolan-2-yl)methyl]pyridazin-3-one is sourced from PubChem (CID 114386373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).