(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(OC(=O)c1nc(Cl)ccc1Cl)C(=O)c1ccccc1
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
MW324.16 g/mol
LogP3.82
Rot. Bonds4

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 324.16 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 3,6-dichloropyridine-2-carboxylate
PubChem CID24981693
Molecular FormulaC15H11Cl2NO3
Molecular Weight324.16 g/mol
Exact Mass323.01
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 3,6-dichloropyridine-2-carboxylate
SMILESCC(OC(=O)c1nc(Cl)ccc1Cl)C(=O)c1ccccc1
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
XLogP3.82
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 53.82
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(OC(=O)c1nc(Cl)ccc1Cl)C(=O)c1ccccc1.
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 324.16 g/mol, XLogP of 3.82, 4 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).