2-(3-chloropropyl)-3-phenylphthalazine-1,4-dione

C17H15ClN2O2 — CID 16740196

IUPAC2-(3-chloropropyl)-3-phenylphthalazine-1,4-dione
SMILESO=c1c2ccccc2c(=O)n(-c2ccccc2)n1CCCCl
InChIInChI=1S/C17H15ClN2O2/c18-11-6-12-19-16(21)14-9-4-5-10-15(14)17(22)20(19)13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2
InChIKeyXYBUCFGAZFFTFG-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.78
Rot. Bonds4

About 2-(3-chloropropyl)-3-phenylphthalazine-1,4-dione

2-(3-chloropropyl)-3-phenylphthalazine-1,4-dione (PubChem CID 16740196) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-(3-chloropropyl)-3-phenylphthalazine-1,4-dione.

Molecular Properties

Compound Name2-(3-chloropropyl)-3-phenylphthalazine-1,4-dione
PubChem CID16740196
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name2-(3-chloropropyl)-3-phenylphthalazine-1,4-dione
SMILESO=c1c2ccccc2c(=O)n(-c2ccccc2)n1CCCCl
InChIInChI=1S/C17H15ClN2O2/c18-11-6-12-19-16(21)14-9-4-5-10-15(14)17(22)20(19)13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2
InChIKeyXYBUCFGAZFFTFG-UHFFFAOYSA-N
XLogP2.78
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-chloropropyl)-3-phenylphthalazine-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-3-phenylphthalazine-1,4-dione?
The IUPAC name of 2-(3-chloropropyl)-3-phenylphthalazine-1,4-dione (CID 16740196) is 2-(3-chloropropyl)-3-phenylphthalazine-1,4-dione.
What is the SMILES notation for 2-(3-chloropropyl)-3-phenylphthalazine-1,4-dione?
The canonical SMILES for 2-(3-chloropropyl)-3-phenylphthalazine-1,4-dione is O=c1c2ccccc2c(=O)n(-c2ccccc2)n1CCCCl.
What is the InChIKey of 2-(3-chloropropyl)-3-phenylphthalazine-1,4-dione?
The InChIKey is XYBUCFGAZFFTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c18-11-6-12-19-16(21)14-9-4-5-10-15(14)17(22)20(19)13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2.
What are the key properties of 2-(3-chloropropyl)-3-phenylphthalazine-1,4-dione?
2-(3-chloropropyl)-3-phenylphthalazine-1,4-dione has a molecular weight of 314.77 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-3-phenylphthalazine-1,4-dione is sourced from PubChem (CID 16740196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).