5-(3-chlorophenyl)-3-propan-2-yl-1H-pyridazin-6-one

C13H13ClN2O — CID 132587737

IUPAC5-(3-chlorophenyl)-3-propan-2-yl-1H-pyridazin-6-one
SMILESCC(C)c1cc(-c2cccc(Cl)c2)c(=O)[nH]n1
InChIInChI=1S/C13H13ClN2O/c1-8(2)12-7-11(13(17)16-15-12)9-4-3-5-10(14)6-9/h3-8H,1-2H3,(H,16,17)
InChIKeyJLGGPXJWZJIKLJ-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.21
Rot. Bonds2

About 5-(3-chlorophenyl)-3-propan-2-yl-1H-pyridazin-6-one

5-(3-chlorophenyl)-3-propan-2-yl-1H-pyridazin-6-one (PubChem CID 132587737) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-propan-2-yl-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-propan-2-yl-1H-pyridazin-6-one
PubChem CID132587737
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name5-(3-chlorophenyl)-3-propan-2-yl-1H-pyridazin-6-one
SMILESCC(C)c1cc(-c2cccc(Cl)c2)c(=O)[nH]n1
InChIInChI=1S/C13H13ClN2O/c1-8(2)12-7-11(13(17)16-15-12)9-4-3-5-10(14)6-9/h3-8H,1-2H3,(H,16,17)
InChIKeyJLGGPXJWZJIKLJ-UHFFFAOYSA-N
XLogP3.21
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-propan-2-yl-1H-pyridazin-6-one?
The IUPAC name of 5-(3-chlorophenyl)-3-propan-2-yl-1H-pyridazin-6-one (CID 132587737) is 5-(3-chlorophenyl)-3-propan-2-yl-1H-pyridazin-6-one.
What is the SMILES notation for 5-(3-chlorophenyl)-3-propan-2-yl-1H-pyridazin-6-one?
The canonical SMILES for 5-(3-chlorophenyl)-3-propan-2-yl-1H-pyridazin-6-one is CC(C)c1cc(-c2cccc(Cl)c2)c(=O)[nH]n1.
What is the InChIKey of 5-(3-chlorophenyl)-3-propan-2-yl-1H-pyridazin-6-one?
The InChIKey is JLGGPXJWZJIKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-8(2)12-7-11(13(17)16-15-12)9-4-3-5-10(14)6-9/h3-8H,1-2H3,(H,16,17).
What are the key properties of 5-(3-chlorophenyl)-3-propan-2-yl-1H-pyridazin-6-one?
5-(3-chlorophenyl)-3-propan-2-yl-1H-pyridazin-6-one has a molecular weight of 248.71 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-propan-2-yl-1H-pyridazin-6-one is sourced from PubChem (CID 132587737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).