1-chloro-3-pyridazin-4-ylpropan-2-one

C7H7ClN2O — CID 58348386

IUPAC1-chloro-3-pyridazin-4-ylpropan-2-one
SMILESO=C(CCl)Cc1ccnnc1
InChIInChI=1S/C7H7ClN2O/c8-4-7(11)3-6-1-2-9-10-5-6/h1-2,5H,3-4H2
InChIKeyAOLXZDBRIXWVBH-UHFFFAOYSA-N
MW170.60 g/mol
LogP0.83
Rot. Bonds3

About 1-chloro-3-pyridazin-4-ylpropan-2-one

1-chloro-3-pyridazin-4-ylpropan-2-one (PubChem CID 58348386) has the molecular formula C7H7ClN2O and a molecular weight of 170.60 g/mol. Its IUPAC name is 1-chloro-3-pyridazin-4-ylpropan-2-one.

Molecular Properties

Compound Name1-chloro-3-pyridazin-4-ylpropan-2-one
PubChem CID58348386
Molecular FormulaC7H7ClN2O
Molecular Weight170.60 g/mol
Exact Mass170.02
IUPAC Name1-chloro-3-pyridazin-4-ylpropan-2-one
SMILESO=C(CCl)Cc1ccnnc1
InChIInChI=1S/C7H7ClN2O/c8-4-7(11)3-6-1-2-9-10-5-6/h1-2,5H,3-4H2
InChIKeyAOLXZDBRIXWVBH-UHFFFAOYSA-N
XLogP0.83
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.60
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-pyridazin-4-ylpropan-2-one?
The IUPAC name of 1-chloro-3-pyridazin-4-ylpropan-2-one (CID 58348386) is 1-chloro-3-pyridazin-4-ylpropan-2-one.
What is the SMILES notation for 1-chloro-3-pyridazin-4-ylpropan-2-one?
The canonical SMILES for 1-chloro-3-pyridazin-4-ylpropan-2-one is O=C(CCl)Cc1ccnnc1.
What is the InChIKey of 1-chloro-3-pyridazin-4-ylpropan-2-one?
The InChIKey is AOLXZDBRIXWVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O/c8-4-7(11)3-6-1-2-9-10-5-6/h1-2,5H,3-4H2.
What are the key properties of 1-chloro-3-pyridazin-4-ylpropan-2-one?
1-chloro-3-pyridazin-4-ylpropan-2-one has a molecular weight of 170.60 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-pyridazin-4-ylpropan-2-one is sourced from PubChem (CID 58348386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).