[4-(2-bromoethyl)phenyl] 2-methoxyiminopropanoate

C12H14BrNO3 — CID 173306210

IUPAC[4-(2-bromoethyl)phenyl] 2-methoxyiminopropanoate
SMILESCON=C(C)C(=O)Oc1ccc(CCBr)cc1
InChIInChI=1S/C12H14BrNO3/c1-9(14-16-2)12(15)17-11-5-3-10(4-6-11)7-8-13/h3-6H,7-8H2,1-2H3
InChIKeyGLTJTXFYODDSSW-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.55
Rot. Bonds5

About [4-(2-bromoethyl)phenyl] 2-methoxyiminopropanoate

[4-(2-bromoethyl)phenyl] 2-methoxyiminopropanoate (PubChem CID 173306210) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is [4-(2-bromoethyl)phenyl] 2-methoxyiminopropanoate.

Molecular Properties

Compound Name[4-(2-bromoethyl)phenyl] 2-methoxyiminopropanoate
PubChem CID173306210
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name[4-(2-bromoethyl)phenyl] 2-methoxyiminopropanoate
SMILESCON=C(C)C(=O)Oc1ccc(CCBr)cc1
InChIInChI=1S/C12H14BrNO3/c1-9(14-16-2)12(15)17-11-5-3-10(4-6-11)7-8-13/h3-6H,7-8H2,1-2H3
InChIKeyGLTJTXFYODDSSW-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
(4-pentylphenyl) 3-methoxy-2-methylprop-2-enoate
CID 173483643
phenyl 2-ethoxyiminopropanoate
CID 175344932
[5-(2-bromoethyl)-2-pyridinyl] acetate
CID 174760588
methyl 4-[4-(2-bromoethyl)phenyl]butanoate
CID 174537803
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl] (E)-2-methylbut-2-enoate
CID 73426848
[4-(2-chloroethyl)phenyl] acetate
CID 11847845
methyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate
CID 19957512
[4-(hydroxymethyl)phenyl] 2-methylprop-2-enoate
CID 18459584
(4-ethylphenyl) 2-(bromomethyl)but-2-enoate
CID 71373207
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
[4-(2-methylpropyl)phenyl] 2-oxopropanoate
CID 67882430

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)phenyl] 2-methoxyiminopropanoate?
The IUPAC name of [4-(2-bromoethyl)phenyl] 2-methoxyiminopropanoate (CID 173306210) is [4-(2-bromoethyl)phenyl] 2-methoxyiminopropanoate.
What is the SMILES notation for [4-(2-bromoethyl)phenyl] 2-methoxyiminopropanoate?
The canonical SMILES for [4-(2-bromoethyl)phenyl] 2-methoxyiminopropanoate is CON=C(C)C(=O)Oc1ccc(CCBr)cc1.
What is the InChIKey of [4-(2-bromoethyl)phenyl] 2-methoxyiminopropanoate?
The InChIKey is GLTJTXFYODDSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-9(14-16-2)12(15)17-11-5-3-10(4-6-11)7-8-13/h3-6H,7-8H2,1-2H3.
What are the key properties of [4-(2-bromoethyl)phenyl] 2-methoxyiminopropanoate?
[4-(2-bromoethyl)phenyl] 2-methoxyiminopropanoate has a molecular weight of 300.15 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)phenyl] 2-methoxyiminopropanoate is sourced from PubChem (CID 173306210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).