[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate

C15H12BrFN2O4 — CID 8975011

IUPAC[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESC[C@@H](OC(=O)c1cccc[n+]1[O-])C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H12BrFN2O4/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
InChIKeySJCWBLAYDNRDJE-SECBINFHSA-N
MW383.17 g/mol
LogP2.41
Rot. Bonds4

About [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate

[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 8975011) has the molecular formula C15H12BrFN2O4 and a molecular weight of 383.17 g/mol. Its IUPAC name is [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID8975011
Molecular FormulaC15H12BrFN2O4
Molecular Weight383.17 g/mol
Exact Mass382.00
IUPAC Name[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESC[C@@H](OC(=O)c1cccc[n+]1[O-])C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H12BrFN2O4/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
InChIKeySJCWBLAYDNRDJE-SECBINFHSA-N
XLogP2.41
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.17
LogP ≤ 52.41
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'}

Analyze [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7802880
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774223
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7802971
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8975182
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46619659
[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383451
[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 3-phenylfuran-2-carboxylate
CID 24520584
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786327
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7802969
[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
CID 27432973
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7762534
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 55417719

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate (CID 8975011) is [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate is C[C@@H](OC(=O)c1cccc[n+]1[O-])C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is SJCWBLAYDNRDJE-SECBINFHSA-N. The full InChI is InChI=1S/C15H12BrFN2O4/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-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 383.17 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 8975011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).