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

C11H12BrNO3 — CID 10989774

IUPACmethyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1CBr
InChIInChI=1S/C11H12BrNO3/c1-15-11(14)10(13-16-2)9-6-4-3-5-8(9)7-12/h3-6H,7H2,1-2H3/b13-10+
InChIKeyLDPXOYHMGOQPIV-JLHYYAGUSA-N
MW286.13 g/mol
LogP2.11
Rot. Bonds4

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

methyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate (PubChem CID 10989774) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is methyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate
PubChem CID10989774
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Namemethyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1CBr
InChIInChI=1S/C11H12BrNO3/c1-15-11(14)10(13-16-2)9-6-4-3-5-8(9)7-12/h3-6H,7H2,1-2H3/b13-10+
InChIKeyLDPXOYHMGOQPIV-JLHYYAGUSA-N
XLogP2.11
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 52.11
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 (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate (CID 10989774) is methyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)c1ccccc1CBr.
What is the InChIKey of methyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate?
The InChIKey is LDPXOYHMGOQPIV-JLHYYAGUSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-15-11(14)10(13-16-2)9-6-4-3-5-8(9)7-12/h3-6H,7H2,1-2H3/b13-10+.
What are the key properties of methyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate has a molecular weight of 286.13 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 10989774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).