2-[2-(bromomethyl)-3-methylphenyl]-2-methoxyiminoacetic acid

C11H12BrNO3 — CID 150657532

IUPAC2-[2-(bromomethyl)-3-methylphenyl]-2-methoxyiminoacetic acid
SMILESCON=C(C(=O)O)c1cccc(C)c1CBr
InChIInChI=1S/C11H12BrNO3/c1-7-4-3-5-8(9(7)6-12)10(11(14)15)13-16-2/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyJDEBFHYNZRASPR-UHFFFAOYSA-N
MW286.13 g/mol
LogP2.33
Rot. Bonds4

About 2-[2-(bromomethyl)-3-methylphenyl]-2-methoxyiminoacetic acid

2-[2-(bromomethyl)-3-methylphenyl]-2-methoxyiminoacetic acid (PubChem CID 150657532) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-methylphenyl]-2-methoxyiminoacetic acid.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-methylphenyl]-2-methoxyiminoacetic acid
PubChem CID150657532
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Name2-[2-(bromomethyl)-3-methylphenyl]-2-methoxyiminoacetic acid
SMILESCON=C(C(=O)O)c1cccc(C)c1CBr
InChIInChI=1S/C11H12BrNO3/c1-7-4-3-5-8(9(7)6-12)10(11(14)15)13-16-2/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyJDEBFHYNZRASPR-UHFFFAOYSA-N
XLogP2.33
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetic acid
CID 175357372
2-methoxyimino-2-[2-(2-methylphenoxy)phenyl]acetic acid
CID 173358306
2-(2-hydroxyphenyl)-2-methoxyiminoacetic acid
CID 135997752
3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one
CID 131280613
2-(2-ethoxyphenyl)-2-methoxyiminoacetic acid
CID 56981988
[(E)-prop-1-enyl] 2-(bromomethyl)-3-methylbenzoate
CID 143194927
methyl (2E)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157023853
methyl 2-[2-(2-bromoethyl)-3-chlorophenyl]-2-methoxyiminoacetate
CID 174340395
methyl (2E)-2-[2-[[(E)-1-(2-fluoro-6-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024116
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-phenylphenyl)ethylideneamino]oxymethyl]phenyl]acetate
CID 157024030
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-pyridin-4-ylethylideneamino]oxymethyl]phenyl]acetate
CID 162729279
(2Z)-2-[2-[[(Z)-3-formyliminobutan-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 54286590

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3-methylphenyl]-2-methoxyiminoacetic acid?
The IUPAC name of 2-[2-(bromomethyl)-3-methylphenyl]-2-methoxyiminoacetic acid (CID 150657532) is 2-[2-(bromomethyl)-3-methylphenyl]-2-methoxyiminoacetic acid.
What is the SMILES notation for 2-[2-(bromomethyl)-3-methylphenyl]-2-methoxyiminoacetic acid?
The canonical SMILES for 2-[2-(bromomethyl)-3-methylphenyl]-2-methoxyiminoacetic acid is CON=C(C(=O)O)c1cccc(C)c1CBr.
What is the InChIKey of 2-[2-(bromomethyl)-3-methylphenyl]-2-methoxyiminoacetic acid?
The InChIKey is JDEBFHYNZRASPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-7-4-3-5-8(9(7)6-12)10(11(14)15)13-16-2/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-[2-(bromomethyl)-3-methylphenyl]-2-methoxyiminoacetic acid?
2-[2-(bromomethyl)-3-methylphenyl]-2-methoxyiminoacetic acid has a molecular weight of 286.13 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3-methylphenyl]-2-methoxyiminoacetic acid is sourced from PubChem (CID 150657532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).