methyl (2Z)-3-bromo-2-methoxyiminopropanoate

C5H8BrNO3 — CID 14280214

IUPACmethyl (2Z)-3-bromo-2-methoxyiminopropanoate
SMILESCO/N=C(\CBr)C(=O)OC
InChIInChI=1S/C5H8BrNO3/c1-9-5(8)4(3-6)7-10-2/h3H2,1-2H3/b7-4+
InChIKeyBOJSSWLENLQCKV-QPJJXVBHSA-N
MW210.03 g/mol
LogP0.56
Rot. Bonds3

About methyl (2Z)-3-bromo-2-methoxyiminopropanoate

methyl (2Z)-3-bromo-2-methoxyiminopropanoate (PubChem CID 14280214) has the molecular formula C5H8BrNO3 and a molecular weight of 210.03 g/mol. Its IUPAC name is methyl (2Z)-3-bromo-2-methoxyiminopropanoate.

Molecular Properties

Compound Namemethyl (2Z)-3-bromo-2-methoxyiminopropanoate
PubChem CID14280214
Molecular FormulaC5H8BrNO3
Molecular Weight210.03 g/mol
Exact Mass208.97
IUPAC Namemethyl (2Z)-3-bromo-2-methoxyiminopropanoate
SMILESCO/N=C(\CBr)C(=O)OC
InChIInChI=1S/C5H8BrNO3/c1-9-5(8)4(3-6)7-10-2/h3H2,1-2H3/b7-4+
InChIKeyBOJSSWLENLQCKV-QPJJXVBHSA-N
XLogP0.56
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.03
LogP ≤ 50.56
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-3-bromo-2-methoxyiminopropanoate?
The IUPAC name of methyl (2Z)-3-bromo-2-methoxyiminopropanoate (CID 14280214) is methyl (2Z)-3-bromo-2-methoxyiminopropanoate.
What is the SMILES notation for methyl (2Z)-3-bromo-2-methoxyiminopropanoate?
The canonical SMILES for methyl (2Z)-3-bromo-2-methoxyiminopropanoate is CO/N=C(\CBr)C(=O)OC.
What is the InChIKey of methyl (2Z)-3-bromo-2-methoxyiminopropanoate?
The InChIKey is BOJSSWLENLQCKV-QPJJXVBHSA-N. The full InChI is InChI=1S/C5H8BrNO3/c1-9-5(8)4(3-6)7-10-2/h3H2,1-2H3/b7-4+.
What are the key properties of methyl (2Z)-3-bromo-2-methoxyiminopropanoate?
methyl (2Z)-3-bromo-2-methoxyiminopropanoate has a molecular weight of 210.03 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-3-bromo-2-methoxyiminopropanoate is sourced from PubChem (CID 14280214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).