[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate

C16H14BrN3O4 — CID 8871469

IUPAC[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
SMILESC[C@H](OC(=O)c1cncc(Br)c1)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C16H14BrN3O4/c1-10(24-16(23)12-7-13(17)9-18-8-12)14(21)19-20-15(22)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,21)(H,20,22)/t10-/m0/s1
InChIKeyGBRPVTSAYZDWNG-JTQLQIEISA-N
MW392.21 g/mol
LogP1.85
Rot. Bonds4

About [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate

[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate (PubChem CID 8871469) has the molecular formula C16H14BrN3O4 and a molecular weight of 392.21 g/mol. Its IUPAC name is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
PubChem CID8871469
Molecular FormulaC16H14BrN3O4
Molecular Weight392.21 g/mol
Exact Mass391.02
IUPAC Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
SMILESC[C@H](OC(=O)c1cncc(Br)c1)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C16H14BrN3O4/c1-10(24-16(23)12-7-13(17)9-18-8-12)14(21)19-20-15(22)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,21)(H,20,22)/t10-/m0/s1
InChIKeyGBRPVTSAYZDWNG-JTQLQIEISA-N
XLogP1.85
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-benzoyl-5-bromopyridine-3-carbohydrazide
CID 40613239
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 8872704
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 55417430
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8868567
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 16522991
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 8864345
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 8860466
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 9064395
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] propanoate
CID 8864955
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 8950416
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate
CID 8956768
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 46629624

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate (CID 8871469) is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate is C[C@H](OC(=O)c1cncc(Br)c1)C(=O)NNC(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate?
The InChIKey is GBRPVTSAYZDWNG-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14BrN3O4/c1-10(24-16(23)12-7-13(17)9-18-8-12)14(21)19-20-15(22)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,21)(H,20,22)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate?
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate has a molecular weight of 392.21 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 8871469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).