ethyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate

C12H14BrNO3 — CID 10990226

IUPACethyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate
SMILESCCOC(=O)/C(=N/OC)c1ccccc1CBr
InChIInChI=1S/C12H14BrNO3/c1-3-17-12(15)11(14-16-2)10-7-5-4-6-9(10)8-13/h4-7H,3,8H2,1-2H3/b14-11+
InChIKeyPLMKIBNEWLLBCI-SDNWHVSQSA-N
MW300.15 g/mol
LogP2.50
Rot. Bonds5

About ethyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate

ethyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate (PubChem CID 10990226) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is ethyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Nameethyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate
PubChem CID10990226
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Nameethyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate
SMILESCCOC(=O)/C(=N/OC)c1ccccc1CBr
InChIInChI=1S/C12H14BrNO3/c1-3-17-12(15)11(14-16-2)10-7-5-4-6-9(10)8-13/h4-7H,3,8H2,1-2H3/b14-11+
InChIKeyPLMKIBNEWLLBCI-SDNWHVSQSA-N
XLogP2.50
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.50
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 ethyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate?
The IUPAC name of ethyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate (CID 10990226) is ethyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for ethyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate?
The canonical SMILES for ethyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate is CCOC(=O)/C(=N/OC)c1ccccc1CBr.
What is the InChIKey of ethyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate?
The InChIKey is PLMKIBNEWLLBCI-SDNWHVSQSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-3-17-12(15)11(14-16-2)10-7-5-4-6-9(10)8-13/h4-7H,3,8H2,1-2H3/b14-11+.
What are the key properties of ethyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate?
ethyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate has a molecular weight of 300.15 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 10990226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).