methyl 2-[3-(bromomethyl)phenoxy]-2-methylpropanoate

C12H15BrO3 — CID 89252083

IUPACmethyl 2-[3-(bromomethyl)phenoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Oc1cccc(CBr)c1
InChIInChI=1S/C12H15BrO3/c1-12(2,11(14)15-3)16-10-6-4-5-9(7-10)8-13/h4-7H,8H2,1-3H3
InChIKeyJYZZFOSNOTXCKV-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.91
Rot. Bonds4

About methyl 2-[3-(bromomethyl)phenoxy]-2-methylpropanoate

methyl 2-[3-(bromomethyl)phenoxy]-2-methylpropanoate (PubChem CID 89252083) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is methyl 2-[3-(bromomethyl)phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-(bromomethyl)phenoxy]-2-methylpropanoate
PubChem CID89252083
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Namemethyl 2-[3-(bromomethyl)phenoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Oc1cccc(CBr)c1
InChIInChI=1S/C12H15BrO3/c1-12(2,11(14)15-3)16-10-6-4-5-9(7-10)8-13/h4-7H,8H2,1-3H3
InChIKeyJYZZFOSNOTXCKV-UHFFFAOYSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 2-[3-(bromomethyl)phenoxy]-2-methylpropanoate 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 2-(3-methoxyphenoxy)-2-methylpropanoate
CID 70830796
methyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate
CID 86674593
[3-(bromomethyl)phenyl] 2,2-difluorobutanoate
CID 91572703
tert-butyl 2-[3-(3-aminopropyl)phenoxy]-2-methylpropanoate
CID 18766464
1-(bromomethyl)-3-[chloro(difluoro)methoxy]benzene
CID 167725245
[3-(bromomethyl)phenyl] carbonochloridate
CID 21386928
methyl 2-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylamino]-3-hydroxy-2-methylpropanoate
CID 59524397
N-[3-(bromomethyl)phenyl]-2-(3-methoxyphenyl)acetamide
CID 114307304
methyl 7-[3-(bromomethyl)phenoxy]heptanoate
CID 169093591
methyl 3-[(3-methoxyphenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79620273
tert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate
CID 18766548
1-[3-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-one
CID 58044331

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(bromomethyl)phenoxy]-2-methylpropanoate?
The IUPAC name of methyl 2-[3-(bromomethyl)phenoxy]-2-methylpropanoate (CID 89252083) is methyl 2-[3-(bromomethyl)phenoxy]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[3-(bromomethyl)phenoxy]-2-methylpropanoate?
The canonical SMILES for methyl 2-[3-(bromomethyl)phenoxy]-2-methylpropanoate is COC(=O)C(C)(C)Oc1cccc(CBr)c1.
What is the InChIKey of methyl 2-[3-(bromomethyl)phenoxy]-2-methylpropanoate?
The InChIKey is JYZZFOSNOTXCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-12(2,11(14)15-3)16-10-6-4-5-9(7-10)8-13/h4-7H,8H2,1-3H3.
What are the key properties of methyl 2-[3-(bromomethyl)phenoxy]-2-methylpropanoate?
methyl 2-[3-(bromomethyl)phenoxy]-2-methylpropanoate has a molecular weight of 287.15 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(bromomethyl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 89252083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).