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

C7H8BrClN2O — CID 177149726

IUPAC4-bromo-6-chloro-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1nc(Cl)cc(Br)c1=O
InChIInChI=1S/C7H8BrClN2O/c1-4(2)11-7(12)5(8)3-6(9)10-11/h3-4H,1-2H3
InChIKeyFYTNOUKFCAWNPR-UHFFFAOYSA-N
MW251.51 g/mol
LogP2.24
Rot. Bonds1

About 4-bromo-6-chloro-2-propan-2-ylpyridazin-3-one

4-bromo-6-chloro-2-propan-2-ylpyridazin-3-one (PubChem CID 177149726) has the molecular formula C7H8BrClN2O and a molecular weight of 251.51 g/mol. Its IUPAC name is 4-bromo-6-chloro-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-6-chloro-2-propan-2-ylpyridazin-3-one
PubChem CID177149726
Molecular FormulaC7H8BrClN2O
Molecular Weight251.51 g/mol
Exact Mass249.95
IUPAC Name4-bromo-6-chloro-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1nc(Cl)cc(Br)c1=O
InChIInChI=1S/C7H8BrClN2O/c1-4(2)11-7(12)5(8)3-6(9)10-11/h3-4H,1-2H3
InChIKeyFYTNOUKFCAWNPR-UHFFFAOYSA-N
XLogP2.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.51
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-chloro-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-6-chloro-2-propan-2-ylpyridazin-3-one (CID 177149726) is 4-bromo-6-chloro-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-6-chloro-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-6-chloro-2-propan-2-ylpyridazin-3-one is CC(C)n1nc(Cl)cc(Br)c1=O.
What is the InChIKey of 4-bromo-6-chloro-2-propan-2-ylpyridazin-3-one?
The InChIKey is FYTNOUKFCAWNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrClN2O/c1-4(2)11-7(12)5(8)3-6(9)10-11/h3-4H,1-2H3.
What are the key properties of 4-bromo-6-chloro-2-propan-2-ylpyridazin-3-one?
4-bromo-6-chloro-2-propan-2-ylpyridazin-3-one has a molecular weight of 251.51 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-chloro-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 177149726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).