[(1E,2S)-1-hydroxyiminopropan-2-yl] acetate

C5H9NO3 — CID 134963473

IUPAC[(1E,2S)-1-hydroxyiminopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C=N/O
InChIInChI=1S/C5H9NO3/c1-4(3-6-8)9-5(2)7/h3-4,8H,1-2H3/b6-3+/t4-/m0/s1
InChIKeyGFKFKMJSPWTXHX-BACQYFLQSA-N
MW131.13 g/mol
LogP0.40
Rot. Bonds2

About [(1E,2S)-1-hydroxyiminopropan-2-yl] acetate

[(1E,2S)-1-hydroxyiminopropan-2-yl] acetate (PubChem CID 134963473) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is [(1E,2S)-1-hydroxyiminopropan-2-yl] acetate.

Molecular Properties

Compound Name[(1E,2S)-1-hydroxyiminopropan-2-yl] acetate
PubChem CID134963473
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Name[(1E,2S)-1-hydroxyiminopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C=N/O
InChIInChI=1S/C5H9NO3/c1-4(3-6-8)9-5(2)7/h3-4,8H,1-2H3/b6-3+/t4-/m0/s1
InChIKeyGFKFKMJSPWTXHX-BACQYFLQSA-N
XLogP0.40
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1E,2S)-1-hydroxyiminopropan-2-yl] acetate?
The IUPAC name of [(1E,2S)-1-hydroxyiminopropan-2-yl] acetate (CID 134963473) is [(1E,2S)-1-hydroxyiminopropan-2-yl] acetate.
What is the SMILES notation for [(1E,2S)-1-hydroxyiminopropan-2-yl] acetate?
The canonical SMILES for [(1E,2S)-1-hydroxyiminopropan-2-yl] acetate is CC(=O)O[C@@H](C)/C=N/O.
What is the InChIKey of [(1E,2S)-1-hydroxyiminopropan-2-yl] acetate?
The InChIKey is GFKFKMJSPWTXHX-BACQYFLQSA-N. The full InChI is InChI=1S/C5H9NO3/c1-4(3-6-8)9-5(2)7/h3-4,8H,1-2H3/b6-3+/t4-/m0/s1.
What are the key properties of [(1E,2S)-1-hydroxyiminopropan-2-yl] acetate?
[(1E,2S)-1-hydroxyiminopropan-2-yl] acetate has a molecular weight of 131.13 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,2S)-1-hydroxyiminopropan-2-yl] acetate is sourced from PubChem (CID 134963473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).