[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate

C15H12Cl2N2O3 — CID 23887938

IUPAC[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
SMILESCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C15H12Cl2N2O3/c1-9(14(20)19-12-5-3-2-4-11(12)16)22-15(21)10-6-7-18-13(17)8-10/h2-9H,1H3,(H,19,20)
InChIKeySDTVTHQGTFZGIR-UHFFFAOYSA-N
MW339.18 g/mol
LogP3.57
Rot. Bonds4

About [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate

[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate (PubChem CID 23887938) has the molecular formula C15H12Cl2N2O3 and a molecular weight of 339.18 g/mol. Its IUPAC name is [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate.

Molecular Properties

Compound Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
PubChem CID23887938
Molecular FormulaC15H12Cl2N2O3
Molecular Weight339.18 g/mol
Exact Mass338.02
IUPAC Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
SMILESCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C15H12Cl2N2O3/c1-9(14(20)19-12-5-3-2-4-11(12)16)22-15(21)10-6-7-18-13(17)8-10/h2-9H,1H3,(H,19,20)
InChIKeySDTVTHQGTFZGIR-UHFFFAOYSA-N
XLogP3.57
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 53.57
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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Related Compounds

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41197855
[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloropyridine-4-carboxylate
CID 23999712
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 4249585
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 95325839
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 23887959
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
CID 23887941
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 5227047
[1-(2-chloroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 18149708
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2625888
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 43014845
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 27343027
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 46617014

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate?
The IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate (CID 23887938) is [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate.
What is the SMILES notation for [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate?
The canonical SMILES for [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate is CC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate?
The InChIKey is SDTVTHQGTFZGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O3/c1-9(14(20)19-12-5-3-2-4-11(12)16)22-15(21)10-6-7-18-13(17)8-10/h2-9H,1H3,(H,19,20).
What are the key properties of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate?
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate has a molecular weight of 339.18 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate is sourced from PubChem (CID 23887938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).