ethyl (3Z)-2-bromo-3-hydroxyiminobutanoate

C6H10BrNO3 — CID 135073462

IUPACethyl (3Z)-2-bromo-3-hydroxyiminobutanoate
SMILESCCOC(=O)C(Br)/C(C)=N\O
InChIInChI=1S/C6H10BrNO3/c1-3-11-6(9)5(7)4(2)8-10/h5,10H,3H2,1-2H3/b8-4-
InChIKeyKORAFYWHXPGTRK-YWEYNIOJSA-N
MW224.05 g/mol
LogP1.16
Rot. Bonds3

About ethyl (3Z)-2-bromo-3-hydroxyiminobutanoate

ethyl (3Z)-2-bromo-3-hydroxyiminobutanoate (PubChem CID 135073462) has the molecular formula C6H10BrNO3 and a molecular weight of 224.05 g/mol. Its IUPAC name is ethyl (3Z)-2-bromo-3-hydroxyiminobutanoate.

Molecular Properties

Compound Nameethyl (3Z)-2-bromo-3-hydroxyiminobutanoate
PubChem CID135073462
Molecular FormulaC6H10BrNO3
Molecular Weight224.05 g/mol
Exact Mass222.98
IUPAC Nameethyl (3Z)-2-bromo-3-hydroxyiminobutanoate
SMILESCCOC(=O)C(Br)/C(C)=N\O
InChIInChI=1S/C6H10BrNO3/c1-3-11-6(9)5(7)4(2)8-10/h5,10H,3H2,1-2H3/b8-4-
InChIKeyKORAFYWHXPGTRK-YWEYNIOJSA-N
XLogP1.16
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.05
LogP ≤ 51.16
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 (3Z)-2-bromo-3-hydroxyiminobutanoate?
The IUPAC name of ethyl (3Z)-2-bromo-3-hydroxyiminobutanoate (CID 135073462) is ethyl (3Z)-2-bromo-3-hydroxyiminobutanoate.
What is the SMILES notation for ethyl (3Z)-2-bromo-3-hydroxyiminobutanoate?
The canonical SMILES for ethyl (3Z)-2-bromo-3-hydroxyiminobutanoate is CCOC(=O)C(Br)/C(C)=N\O.
What is the InChIKey of ethyl (3Z)-2-bromo-3-hydroxyiminobutanoate?
The InChIKey is KORAFYWHXPGTRK-YWEYNIOJSA-N. The full InChI is InChI=1S/C6H10BrNO3/c1-3-11-6(9)5(7)4(2)8-10/h5,10H,3H2,1-2H3/b8-4-.
What are the key properties of ethyl (3Z)-2-bromo-3-hydroxyiminobutanoate?
ethyl (3Z)-2-bromo-3-hydroxyiminobutanoate has a molecular weight of 224.05 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-2-bromo-3-hydroxyiminobutanoate is sourced from PubChem (CID 135073462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).