[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate

C15H11Cl3N2O3 — CID 8017356

IUPAC[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
SMILESC[C@H](OC(=O)c1ccc(Cl)nc1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H11Cl3N2O3/c1-8(23-15(22)9-2-5-13(18)19-7-9)14(21)20-12-4-3-10(16)6-11(12)17/h2-8H,1H3,(H,20,21)/t8-/m0/s1
InChIKeyVMZZIHKXQOMIPW-QMMMGPOBSA-N
MW373.62 g/mol
LogP4.23
Rot. Bonds4

About [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate (PubChem CID 8017356) has the molecular formula C15H11Cl3N2O3 and a molecular weight of 373.62 g/mol. Its IUPAC name is [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
PubChem CID8017356
Molecular FormulaC15H11Cl3N2O3
Molecular Weight373.62 g/mol
Exact Mass371.98
IUPAC Name[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
SMILESC[C@H](OC(=O)c1ccc(Cl)nc1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H11Cl3N2O3/c1-8(23-15(22)9-2-5-13(18)19-7-9)14(21)20-12-4-3-10(16)6-11(12)17/h2-8H,1H3,(H,20,21)/t8-/m0/s1
InChIKeyVMZZIHKXQOMIPW-QMMMGPOBSA-N
XLogP4.23
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.62
LogP ≤ 54.23
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-(2,5-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017552
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2437550
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
CID 2516751
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 2527012
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391508
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 8850400
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 6915245
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 51468533
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017632
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017654
[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate
CID 51549148

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate (CID 8017356) is [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate is C[C@H](OC(=O)c1ccc(Cl)nc1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The InChIKey is VMZZIHKXQOMIPW-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H11Cl3N2O3/c1-8(23-15(22)9-2-5-13(18)19-7-9)14(21)20-12-4-3-10(16)6-11(12)17/h2-8H,1H3,(H,20,21)/t8-/m0/s1.
What are the key properties of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate has a molecular weight of 373.62 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 8017356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).