[(2S)-1-bromo-4-(1H-imidazol-2-yl)-4-oxobutan-2-yl] acetate

C9H11BrN2O3 — CID 70136159

IUPAC[(2S)-1-bromo-4-(1H-imidazol-2-yl)-4-oxobutan-2-yl] acetate
SMILESCC(=O)O[C@H](CBr)CC(=O)c1ncc[nH]1
InChIInChI=1S/C9H11BrN2O3/c1-6(13)15-7(5-10)4-8(14)9-11-2-3-12-9/h2-3,7H,4-5H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyCBTLCQDMBUOHSZ-ZETCQYMHSA-N
MW275.10 g/mol
LogP1.31
Rot. Bonds5

About [(2S)-1-bromo-4-(1H-imidazol-2-yl)-4-oxobutan-2-yl] acetate

[(2S)-1-bromo-4-(1H-imidazol-2-yl)-4-oxobutan-2-yl] acetate (PubChem CID 70136159) has the molecular formula C9H11BrN2O3 and a molecular weight of 275.10 g/mol. Its IUPAC name is [(2S)-1-bromo-4-(1H-imidazol-2-yl)-4-oxobutan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-bromo-4-(1H-imidazol-2-yl)-4-oxobutan-2-yl] acetate
PubChem CID70136159
Molecular FormulaC9H11BrN2O3
Molecular Weight275.10 g/mol
Exact Mass274.00
IUPAC Name[(2S)-1-bromo-4-(1H-imidazol-2-yl)-4-oxobutan-2-yl] acetate
SMILESCC(=O)O[C@H](CBr)CC(=O)c1ncc[nH]1
InChIInChI=1S/C9H11BrN2O3/c1-6(13)15-7(5-10)4-8(14)9-11-2-3-12-9/h2-3,7H,4-5H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyCBTLCQDMBUOHSZ-ZETCQYMHSA-N
XLogP1.31
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-bromo-4-(1H-imidazol-2-yl)-4-oxobutan-2-yl] acetate?
The IUPAC name of [(2S)-1-bromo-4-(1H-imidazol-2-yl)-4-oxobutan-2-yl] acetate (CID 70136159) is [(2S)-1-bromo-4-(1H-imidazol-2-yl)-4-oxobutan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-bromo-4-(1H-imidazol-2-yl)-4-oxobutan-2-yl] acetate?
The canonical SMILES for [(2S)-1-bromo-4-(1H-imidazol-2-yl)-4-oxobutan-2-yl] acetate is CC(=O)O[C@H](CBr)CC(=O)c1ncc[nH]1.
What is the InChIKey of [(2S)-1-bromo-4-(1H-imidazol-2-yl)-4-oxobutan-2-yl] acetate?
The InChIKey is CBTLCQDMBUOHSZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11BrN2O3/c1-6(13)15-7(5-10)4-8(14)9-11-2-3-12-9/h2-3,7H,4-5H2,1H3,(H,11,12)/t7-/m0/s1.
What are the key properties of [(2S)-1-bromo-4-(1H-imidazol-2-yl)-4-oxobutan-2-yl] acetate?
[(2S)-1-bromo-4-(1H-imidazol-2-yl)-4-oxobutan-2-yl] acetate has a molecular weight of 275.10 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-bromo-4-(1H-imidazol-2-yl)-4-oxobutan-2-yl] acetate is sourced from PubChem (CID 70136159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).