methyl 2-[2-(bromomethyl)phenyl]-2-ethoxyiminoacetate

C12H14BrNO3 — CID 142629069

IUPACmethyl 2-[2-(bromomethyl)phenyl]-2-ethoxyiminoacetate
SMILESCCON=C(C(=O)OC)c1ccccc1CBr
InChIInChI=1S/C12H14BrNO3/c1-3-17-14-11(12(15)16-2)10-7-5-4-6-9(10)8-13/h4-7H,3,8H2,1-2H3
InChIKeyIFJLLIIBDGQLAP-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.50
Rot. Bonds5

About methyl 2-[2-(bromomethyl)phenyl]-2-ethoxyiminoacetate

methyl 2-[2-(bromomethyl)phenyl]-2-ethoxyiminoacetate (PubChem CID 142629069) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is methyl 2-[2-(bromomethyl)phenyl]-2-ethoxyiminoacetate.

Molecular Properties

Compound Namemethyl 2-[2-(bromomethyl)phenyl]-2-ethoxyiminoacetate
PubChem CID142629069
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Namemethyl 2-[2-(bromomethyl)phenyl]-2-ethoxyiminoacetate
SMILESCCON=C(C(=O)OC)c1ccccc1CBr
InChIInChI=1S/C12H14BrNO3/c1-3-17-14-11(12(15)16-2)10-7-5-4-6-9(10)8-13/h4-7H,3,8H2,1-2H3
InChIKeyIFJLLIIBDGQLAP-UHFFFAOYSA-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'}

Analyze methyl 2-[2-(bromomethyl)phenyl]-2-ethoxyiminoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2E)-2-ethoxyimino-2-(2-methanidylphenyl)acetate;uranium
CID 59896432
methyl (2Z)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate
CID 11064561
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid
CID 53394940
(2E)-2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid
CID 45108226
methyl (2Z)-2-methoxyimino-2-[2-[[(Z)-[(3Z)-3-methoxyimino-4-methylpentan-2-ylidene]amino]oxymethyl]phenyl]acetate
CID 24757310
methyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 85387157
methyl 2-[2-[(benzylideneamino)oxymethyl]phenyl]-2-methoxyiminoacetate
CID 72606228
methyl (2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 157023984
methyl (2E)-2-[2-[[(Z)-benzylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 90800488
methyl 2-methoxyimino-2-[2-[(2-propylphenoxy)methyl]phenyl]acetate
CID 139669242

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(bromomethyl)phenyl]-2-ethoxyiminoacetate?
The IUPAC name of methyl 2-[2-(bromomethyl)phenyl]-2-ethoxyiminoacetate (CID 142629069) is methyl 2-[2-(bromomethyl)phenyl]-2-ethoxyiminoacetate.
What is the SMILES notation for methyl 2-[2-(bromomethyl)phenyl]-2-ethoxyiminoacetate?
The canonical SMILES for methyl 2-[2-(bromomethyl)phenyl]-2-ethoxyiminoacetate is CCON=C(C(=O)OC)c1ccccc1CBr.
What is the InChIKey of methyl 2-[2-(bromomethyl)phenyl]-2-ethoxyiminoacetate?
The InChIKey is IFJLLIIBDGQLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-3-17-14-11(12(15)16-2)10-7-5-4-6-9(10)8-13/h4-7H,3,8H2,1-2H3.
What are the key properties of methyl 2-[2-(bromomethyl)phenyl]-2-ethoxyiminoacetate?
methyl 2-[2-(bromomethyl)phenyl]-2-ethoxyiminoacetate 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 methyl 2-[2-(bromomethyl)phenyl]-2-ethoxyiminoacetate is sourced from PubChem (CID 142629069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).