[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate

C15H12Cl2N2O3 — CID 23999720

IUPAC[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
SMILESCC(OC(=O)c1cccnc1Cl)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C15H12Cl2N2O3/c1-9(14(20)19-11-5-2-4-10(16)8-11)22-15(21)12-6-3-7-18-13(12)17/h2-9H,1H3,(H,19,20)
InChIKeyASAGJPOONVLKMX-UHFFFAOYSA-N
MW339.18 g/mol
LogP3.57
Rot. Bonds4

About [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate

[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate (PubChem CID 23999720) has the molecular formula C15H12Cl2N2O3 and a molecular weight of 339.18 g/mol. Its IUPAC name is [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
PubChem CID23999720
Molecular FormulaC15H12Cl2N2O3
Molecular Weight339.18 g/mol
Exact Mass338.02
IUPAC Name[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
SMILESCC(OC(=O)c1cccnc1Cl)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C15H12Cl2N2O3/c1-9(14(20)19-11-5-2-4-10(16)8-11)22-15(21)12-6-3-7-18-13(12)17/h2-9H,1H3,(H,19,20)
InChIKeyASAGJPOONVLKMX-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-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 2515263
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2497669
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 2358707
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 7867579
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080711
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 2411112
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2479720
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate
CID 23795982
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
CID 7718120
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 7825887
[1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 23860479

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate (CID 23999720) is [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate is CC(OC(=O)c1cccnc1Cl)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate?
The InChIKey is ASAGJPOONVLKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O3/c1-9(14(20)19-11-5-2-4-10(16)8-11)22-15(21)12-6-3-7-18-13(12)17/h2-9H,1H3,(H,19,20).
What are the key properties of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate?
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-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-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 23999720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).