1-Oxo-1-phenylpropan-2-YL 3,6-dichloropyridine-2-carboxylate

C15H11Cl2NO3 — CID 24981693

IUPAC(1-oxo-1-phenylpropan-2-yl) 3,6-dichloropyridine-2-carboxylate
SMILESCC(C(=O)C1=CC=CC=C1)OC(=O)C2=C(C=CC(=N2)Cl)Cl
InChIInChI=1S/C15H11Cl2NO3/c1-9(14(19)10-5-3-2-4-6-10)21-15(20)13-11(16)7-8-12(17)18-13/h2-9H,1H3
InChIKeyONSWYFXLDRWKGH-UHFFFAOYSA-N
MW324.20 g/mol
LogP4.40
Rot. Bonds5

About 1-Oxo-1-phenylpropan-2-YL 3,6-dichloropyridine-2-carboxylate

1-Oxo-1-phenylpropan-2-YL 3,6-dichloropyridine-2-carboxylate (PubChem CID 24981693) has the molecular formula C15H11Cl2NO3 and a molecular weight of 324.20 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name1-Oxo-1-phenylpropan-2-YL 3,6-dichloropyridine-2-carboxylate
PubChem CID24981693
Molecular FormulaC15H11Cl2NO3
Molecular Weight324.20 g/mol
Exact Mass323.01
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 3,6-dichloropyridine-2-carboxylate
SMILESCC(C(=O)C1=CC=CC=C1)OC(=O)C2=C(C=CC(=N2)Cl)Cl
InChIInChI=1S/C15H11Cl2NO3/c1-9(14(19)10-5-3-2-4-6-10)21-15(20)13-11(16)7-8-12(17)18-13/h2-9H,1H3
InChIKeyONSWYFXLDRWKGH-UHFFFAOYSA-N
XLogP4.40
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity385

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-Oxo-1-phenylpropan-2-YL 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of 1-Oxo-1-phenylpropan-2-YL 3,6-dichloropyridine-2-carboxylate (CID 24981693) is (1-oxo-1-phenylpropan-2-yl) 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for 1-Oxo-1-phenylpropan-2-YL 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for 1-Oxo-1-phenylpropan-2-YL 3,6-dichloropyridine-2-carboxylate is CC(C(=O)C1=CC=CC=C1)OC(=O)C2=C(C=CC(=N2)Cl)Cl.
What is the InChIKey of 1-Oxo-1-phenylpropan-2-YL 3,6-dichloropyridine-2-carboxylate?
The InChIKey is ONSWYFXLDRWKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO3/c1-9(14(19)10-5-3-2-4-6-10)21-15(20)13-11(16)7-8-12(17)18-13/h2-9H,1H3.
What are the key properties of 1-Oxo-1-phenylpropan-2-YL 3,6-dichloropyridine-2-carboxylate?
1-Oxo-1-phenylpropan-2-YL 3,6-dichloropyridine-2-carboxylate has a molecular weight of 324.20 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Oxo-1-phenylpropan-2-YL 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 24981693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).