ethyl (2E)-4-bromo-2-methoxyimino-3-oxobutanoate

C7H10BrNO4 — CID 19354706

IUPACethyl (2E)-4-bromo-2-methoxyimino-3-oxobutanoate
SMILESCCOC(=O)/C(=N/OC)C(=O)CBr
InChIInChI=1S/C7H10BrNO4/c1-3-13-7(11)6(9-12-2)5(10)4-8/h3-4H2,1-2H3/b9-6+
InChIKeyLULLGGWIEBUSRX-RMKNXTFCSA-N
MW252.06 g/mol
LogP0.52
Rot. Bonds5

About ethyl (2E)-4-bromo-2-methoxyimino-3-oxobutanoate

ethyl (2E)-4-bromo-2-methoxyimino-3-oxobutanoate (PubChem CID 19354706) has the molecular formula C7H10BrNO4 and a molecular weight of 252.06 g/mol. Its IUPAC name is ethyl (2E)-4-bromo-2-methoxyimino-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-4-bromo-2-methoxyimino-3-oxobutanoate
PubChem CID19354706
Molecular FormulaC7H10BrNO4
Molecular Weight252.06 g/mol
Exact Mass250.98
IUPAC Nameethyl (2E)-4-bromo-2-methoxyimino-3-oxobutanoate
SMILESCCOC(=O)/C(=N/OC)C(=O)CBr
InChIInChI=1S/C7H10BrNO4/c1-3-13-7(11)6(9-12-2)5(10)4-8/h3-4H2,1-2H3/b9-6+
InChIKeyLULLGGWIEBUSRX-RMKNXTFCSA-N
XLogP0.52
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.06
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_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)-4-bromo-2-methoxyimino-3-oxobutanoate?
The IUPAC name of ethyl (2E)-4-bromo-2-methoxyimino-3-oxobutanoate (CID 19354706) is ethyl (2E)-4-bromo-2-methoxyimino-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-4-bromo-2-methoxyimino-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-4-bromo-2-methoxyimino-3-oxobutanoate is CCOC(=O)/C(=N/OC)C(=O)CBr.
What is the InChIKey of ethyl (2E)-4-bromo-2-methoxyimino-3-oxobutanoate?
The InChIKey is LULLGGWIEBUSRX-RMKNXTFCSA-N. The full InChI is InChI=1S/C7H10BrNO4/c1-3-13-7(11)6(9-12-2)5(10)4-8/h3-4H2,1-2H3/b9-6+.
What are the key properties of ethyl (2E)-4-bromo-2-methoxyimino-3-oxobutanoate?
ethyl (2E)-4-bromo-2-methoxyimino-3-oxobutanoate has a molecular weight of 252.06 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-4-bromo-2-methoxyimino-3-oxobutanoate is sourced from PubChem (CID 19354706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).