6-bromo-2-propan-2-ylpyridazin-3-one

C7H9BrN2O — CID 91658692

IUPAC6-bromo-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1nc(Br)ccc1=O
InChIInChI=1S/C7H9BrN2O/c1-5(2)10-7(11)4-3-6(8)9-10/h3-5H,1-2H3
InChIKeyAGZXPXSZCHJDGM-UHFFFAOYSA-N
MW217.07 g/mol
LogP1.59
Rot. Bonds1

About 6-bromo-2-propan-2-ylpyridazin-3-one

6-bromo-2-propan-2-ylpyridazin-3-one (PubChem CID 91658692) has the molecular formula C7H9BrN2O and a molecular weight of 217.07 g/mol. Its IUPAC name is 6-bromo-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name6-bromo-2-propan-2-ylpyridazin-3-one
PubChem CID91658692
Molecular FormulaC7H9BrN2O
Molecular Weight217.07 g/mol
Exact Mass215.99
IUPAC Name6-bromo-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1nc(Br)ccc1=O
InChIInChI=1S/C7H9BrN2O/c1-5(2)10-7(11)4-3-6(8)9-10/h3-5H,1-2H3
InChIKeyAGZXPXSZCHJDGM-UHFFFAOYSA-N
XLogP1.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.07
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 6-bromo-2-propan-2-ylpyridazin-3-one (CID 91658692) is 6-bromo-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 6-bromo-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 6-bromo-2-propan-2-ylpyridazin-3-one is CC(C)n1nc(Br)ccc1=O.
What is the InChIKey of 6-bromo-2-propan-2-ylpyridazin-3-one?
The InChIKey is AGZXPXSZCHJDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O/c1-5(2)10-7(11)4-3-6(8)9-10/h3-5H,1-2H3.
What are the key properties of 6-bromo-2-propan-2-ylpyridazin-3-one?
6-bromo-2-propan-2-ylpyridazin-3-one has a molecular weight of 217.07 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 91658692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).