[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl 2-bromoacetate

C12H14BrNO3 — CID 173355646

IUPAC[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl 2-bromoacetate
SMILESCON=C(C)c1ccc(COC(=O)CBr)cc1
InChIInChI=1S/C12H14BrNO3/c1-9(14-16-2)11-5-3-10(4-6-11)8-17-12(15)7-13/h3-6H,7-8H2,1-2H3
InChIKeyTYFYYMXSUCAXTM-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.50
Rot. Bonds5

About [4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl 2-bromoacetate

[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl 2-bromoacetate (PubChem CID 173355646) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is [4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl 2-bromoacetate.

Molecular Properties

Compound Name[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl 2-bromoacetate
PubChem CID173355646
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl 2-bromoacetate
SMILESCON=C(C)c1ccc(COC(=O)CBr)cc1
InChIInChI=1S/C12H14BrNO3/c1-9(14-16-2)11-5-3-10(4-6-11)8-17-12(15)7-13/h3-6H,7-8H2,1-2H3
InChIKeyTYFYYMXSUCAXTM-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 [4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl 2-bromoacetate 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

(4-methoxyphenyl)methyl 2-bromoacetate
CID 10587465
4-[(2-bromoacetyl)oxymethyl]benzoate
CID 154609513
(Z)-N-methoxy-1-(4-propylphenyl)ethanimine
CID 90777265
(Z)-1-(4-butylphenyl)-N-methoxyethanimine
CID 90777266
4-[(Z)-N-methoxy-C-methylcarbonimidoyl]benzaldehyde
CID 142977797
benzyl 2-(4-acetylphenyl)acetate
CID 121231799
[(2S)-2-phenylmethoxypropyl] 2-bromoacetate
CID 131871221
[4-[(2-cyanoacetyl)oxymethyl]phenyl]methyl 2-cyanoacetate
CID 15361604
bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
methyl 2-[4-(acetyloxymethyl)phenyl]acetate
CID 14793789
(E)-1-(4-bromophenyl)-N-phenylmethoxyethanimine
CID 71724198
benzyl N-[(E)-1-(4-bromophenyl)ethylideneamino]carbamate
CID 146162369

Frequently Asked Questions

What is the IUPAC name of [4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl 2-bromoacetate?
The IUPAC name of [4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl 2-bromoacetate (CID 173355646) is [4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl 2-bromoacetate.
What is the SMILES notation for [4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl 2-bromoacetate?
The canonical SMILES for [4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl 2-bromoacetate is CON=C(C)c1ccc(COC(=O)CBr)cc1.
What is the InChIKey of [4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl 2-bromoacetate?
The InChIKey is TYFYYMXSUCAXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-9(14-16-2)11-5-3-10(4-6-11)8-17-12(15)7-13/h3-6H,7-8H2,1-2H3.
What are the key properties of [4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl 2-bromoacetate?
[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl 2-bromoacetate 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 [4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl 2-bromoacetate is sourced from PubChem (CID 173355646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).