[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate

C15H12Cl2N2O4 — CID 7774223

IUPAC[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESC[C@@H](OC(=O)c1cccc[n+]1[O-])C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2N2O4/c1-9(23-15(21)13-4-2-3-7-19(13)22)14(20)18-12-6-5-10(16)8-11(12)17/h2-9H,1H3,(H,18,20)/t9-/m1/s1
InChIKeyCFUNVNQZWFWNQL-SECBINFHSA-N
MW355.18 g/mol
LogP2.81
Rot. Bonds4

About [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate

[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 7774223) has the molecular formula C15H12Cl2N2O4 and a molecular weight of 355.18 g/mol. Its IUPAC name is [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID7774223
Molecular FormulaC15H12Cl2N2O4
Molecular Weight355.18 g/mol
Exact Mass354.02
IUPAC Name[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESC[C@@H](OC(=O)c1cccc[n+]1[O-])C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2N2O4/c1-9(23-15(21)13-4-2-3-7-19(13)22)14(20)18-12-6-5-10(16)8-11(12)17/h2-9H,1H3,(H,18,20)/t9-/m1/s1
InChIKeyCFUNVNQZWFWNQL-SECBINFHSA-N
XLogP2.81
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7802880
[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8975011
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
CID 2516751
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7802971
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8975182
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42984974
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] furan-2-carboxylate
CID 2386762
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 4266823
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7802969
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2437550
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 5003205

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate (CID 7774223) is [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate is C[C@@H](OC(=O)c1cccc[n+]1[O-])C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is CFUNVNQZWFWNQL-SECBINFHSA-N. The full InChI is InChI=1S/C15H12Cl2N2O4/c1-9(23-15(21)13-4-2-3-7-19(13)22)14(20)18-12-6-5-10(16)8-11(12)17/h2-9H,1H3,(H,18,20)/t9-/m1/s1.
What are the key properties of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 355.18 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7774223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).