[2-(benzylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C15H12Cl2N2O3 — CID 2126077

IUPAC[2-(benzylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)NCc1ccccc1
InChIInChI=1S/C15H12Cl2N2O3/c16-11-6-7-12(17)19-14(11)15(21)22-9-13(20)18-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,20)
InChIKeyCGUAQYCEALAYHG-UHFFFAOYSA-N
MW339.18 g/mol
LogP2.86
Rot. Bonds5

About [2-(benzylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-(benzylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 2126077) has the molecular formula C15H12Cl2N2O3 and a molecular weight of 339.18 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID2126077
Molecular FormulaC15H12Cl2N2O3
Molecular Weight339.18 g/mol
Exact Mass338.02
IUPAC Name[2-(benzylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)NCc1ccccc1
InChIInChI=1S/C15H12Cl2N2O3/c16-11-6-7-12(17)19-14(11)15(21)22-9-13(20)18-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,20)
InChIKeyCGUAQYCEALAYHG-UHFFFAOYSA-N
XLogP2.86
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 52.86
H-Bond Donors ≤ 51
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-(benzylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 2126077) is [2-(benzylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is O=C(COC(=O)c1nc(Cl)ccc1Cl)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is CGUAQYCEALAYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O3/c16-11-6-7-12(17)19-14(11)15(21)22-9-13(20)18-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,20).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-(benzylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 339.18 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 2126077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).