[2-(3-chlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate

C14H9Cl2NO3 — CID 2346584

IUPAC[2-(3-chlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)c1cccc(Cl)c1
InChIInChI=1S/C14H9Cl2NO3/c15-10-4-1-3-9(7-10)12(18)8-20-14(19)11-5-2-6-17-13(11)16/h1-7H,8H2
InChIKeyJRVGGNXANWXRGB-UHFFFAOYSA-N
MW310.14 g/mol
LogP3.43
Rot. Bonds4

About [2-(3-chlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-(3-chlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2346584) has the molecular formula C14H9Cl2NO3 and a molecular weight of 310.14 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID2346584
Molecular FormulaC14H9Cl2NO3
Molecular Weight310.14 g/mol
Exact Mass309.00
IUPAC Name[2-(3-chlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)c1cccc(Cl)c1
InChIInChI=1S/C14H9Cl2NO3/c15-10-4-1-3-9(7-10)12(18)8-20-14(19)11-5-2-6-17-13(11)16/h1-7H,8H2
InChIKeyJRVGGNXANWXRGB-UHFFFAOYSA-N
XLogP3.43
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 53.43
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 [2-(3-chlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-(3-chlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 2346584) is [2-(3-chlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(3-chlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(3-chlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Cl)c1cccc(Cl)c1.
What is the InChIKey of [2-(3-chlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is JRVGGNXANWXRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO3/c15-10-4-1-3-9(7-10)12(18)8-20-14(19)11-5-2-6-17-13(11)16/h1-7H,8H2.
What are the key properties of [2-(3-chlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-(3-chlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 310.14 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2346584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).