2-(3-chloropropyl)-4-phenylpyridazin-3-one

C13H13ClN2O — CID 156791318

IUPAC2-(3-chloropropyl)-4-phenylpyridazin-3-one
SMILESO=c1c(-c2ccccc2)ccnn1CCCCl
InChIInChI=1S/C13H13ClN2O/c14-8-4-10-16-13(17)12(7-9-15-16)11-5-2-1-3-6-11/h1-3,5-7,9H,4,8,10H2
InChIKeyUGLZHIKQKLFPOS-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.54
Rot. Bonds4

About 2-(3-chloropropyl)-4-phenylpyridazin-3-one

2-(3-chloropropyl)-4-phenylpyridazin-3-one (PubChem CID 156791318) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 2-(3-chloropropyl)-4-phenylpyridazin-3-one.

Molecular Properties

Compound Name2-(3-chloropropyl)-4-phenylpyridazin-3-one
PubChem CID156791318
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name2-(3-chloropropyl)-4-phenylpyridazin-3-one
SMILESO=c1c(-c2ccccc2)ccnn1CCCCl
InChIInChI=1S/C13H13ClN2O/c14-8-4-10-16-13(17)12(7-9-15-16)11-5-2-1-3-6-11/h1-3,5-7,9H,4,8,10H2
InChIKeyUGLZHIKQKLFPOS-UHFFFAOYSA-N
XLogP2.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.54
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 2-(3-chloropropyl)-4-phenylpyridazin-3-one?
The IUPAC name of 2-(3-chloropropyl)-4-phenylpyridazin-3-one (CID 156791318) is 2-(3-chloropropyl)-4-phenylpyridazin-3-one.
What is the SMILES notation for 2-(3-chloropropyl)-4-phenylpyridazin-3-one?
The canonical SMILES for 2-(3-chloropropyl)-4-phenylpyridazin-3-one is O=c1c(-c2ccccc2)ccnn1CCCCl.
What is the InChIKey of 2-(3-chloropropyl)-4-phenylpyridazin-3-one?
The InChIKey is UGLZHIKQKLFPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c14-8-4-10-16-13(17)12(7-9-15-16)11-5-2-1-3-6-11/h1-3,5-7,9H,4,8,10H2.
What are the key properties of 2-(3-chloropropyl)-4-phenylpyridazin-3-one?
2-(3-chloropropyl)-4-phenylpyridazin-3-one has a molecular weight of 248.71 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-4-phenylpyridazin-3-one is sourced from PubChem (CID 156791318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).