[1-(4-methylphenyl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate

C16H13Cl2NO3 — CID 24817075

IUPAC[1-(4-methylphenyl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2nc(Cl)ccc2Cl)cc1
InChIInChI=1S/C16H13Cl2NO3/c1-9-3-5-11(6-4-9)15(20)10(2)22-16(21)14-12(17)7-8-13(18)19-14/h3-8,10H,1-2H3
InChIKeyOJMAXBCNZLQOIF-UHFFFAOYSA-N
MW338.19 g/mol
LogP4.13
Rot. Bonds4

About [1-(4-methylphenyl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate

[1-(4-methylphenyl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 24817075) has the molecular formula C16H13Cl2NO3 and a molecular weight of 338.19 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
PubChem CID24817075
Molecular FormulaC16H13Cl2NO3
Molecular Weight338.19 g/mol
Exact Mass337.03
IUPAC Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2nc(Cl)ccc2Cl)cc1
InChIInChI=1S/C16H13Cl2NO3/c1-9-3-5-11(6-4-9)15(20)10(2)22-16(21)14-12(17)7-8-13(18)19-14/h3-8,10H,1-2H3
InChIKeyOJMAXBCNZLQOIF-UHFFFAOYSA-N
XLogP4.13
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 54.13
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-(4-methylphenyl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate (CID 24817075) is [1-(4-methylphenyl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate is Cc1ccc(C(=O)C(C)OC(=O)c2nc(Cl)ccc2Cl)cc1.
What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is OJMAXBCNZLQOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3/c1-9-3-5-11(6-4-9)15(20)10(2)22-16(21)14-12(17)7-8-13(18)19-14/h3-8,10H,1-2H3.
What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 338.19 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 24817075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).