ethyl (2E)-3-bromo-2-hydroxyiminopropanoate

C5H8BrNO3 — CID 11085069

IUPACethyl (2E)-3-bromo-2-hydroxyiminopropanoate
SMILESCCOC(=O)/C(CBr)=N\O
InChIInChI=1S/C5H8BrNO3/c1-2-10-5(8)4(3-6)7-9/h9H,2-3H2,1H3/b7-4-
InChIKeyZKBUGUZPMZDNRT-DAXSKMNVSA-N
MW210.03 g/mol
LogP0.77
Rot. Bonds3

About ethyl (2E)-3-bromo-2-hydroxyiminopropanoate

ethyl (2E)-3-bromo-2-hydroxyiminopropanoate (PubChem CID 11085069) has the molecular formula C5H8BrNO3 and a molecular weight of 210.03 g/mol. Its IUPAC name is ethyl (2E)-3-bromo-2-hydroxyiminopropanoate.

Molecular Properties

Compound Nameethyl (2E)-3-bromo-2-hydroxyiminopropanoate
PubChem CID11085069
Molecular FormulaC5H8BrNO3
Molecular Weight210.03 g/mol
Exact Mass208.97
IUPAC Nameethyl (2E)-3-bromo-2-hydroxyiminopropanoate
SMILESCCOC(=O)/C(CBr)=N\O
InChIInChI=1S/C5H8BrNO3/c1-2-10-5(8)4(3-6)7-9/h9H,2-3H2,1H3/b7-4-
InChIKeyZKBUGUZPMZDNRT-DAXSKMNVSA-N
XLogP0.77
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.03
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 ethyl (2E)-3-bromo-2-hydroxyiminopropanoate?
The IUPAC name of ethyl (2E)-3-bromo-2-hydroxyiminopropanoate (CID 11085069) is ethyl (2E)-3-bromo-2-hydroxyiminopropanoate.
What is the SMILES notation for ethyl (2E)-3-bromo-2-hydroxyiminopropanoate?
The canonical SMILES for ethyl (2E)-3-bromo-2-hydroxyiminopropanoate is CCOC(=O)/C(CBr)=N\O.
What is the InChIKey of ethyl (2E)-3-bromo-2-hydroxyiminopropanoate?
The InChIKey is ZKBUGUZPMZDNRT-DAXSKMNVSA-N. The full InChI is InChI=1S/C5H8BrNO3/c1-2-10-5(8)4(3-6)7-9/h9H,2-3H2,1H3/b7-4-.
What are the key properties of ethyl (2E)-3-bromo-2-hydroxyiminopropanoate?
ethyl (2E)-3-bromo-2-hydroxyiminopropanoate has a molecular weight of 210.03 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3-bromo-2-hydroxyiminopropanoate is sourced from PubChem (CID 11085069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).