methyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate

C11H12BrClO3 — CID 171013890

IUPACmethyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate
SMILESCOC(=O)Cc1cc(CBr)cc(OC)c1Cl
InChIInChI=1S/C11H12BrClO3/c1-15-9-4-7(6-12)3-8(11(9)13)5-10(14)16-2/h3-4H,5-6H2,1-2H3
InChIKeyYXTJDGTYXATQCY-UHFFFAOYSA-N
MW307.57 g/mol
LogP2.96
Rot. Bonds4

About methyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate

methyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate (PubChem CID 171013890) has the molecular formula C11H12BrClO3 and a molecular weight of 307.57 g/mol. Its IUPAC name is methyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate
PubChem CID171013890
Molecular FormulaC11H12BrClO3
Molecular Weight307.57 g/mol
Exact Mass305.97
IUPAC Namemethyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate
SMILESCOC(=O)Cc1cc(CBr)cc(OC)c1Cl
InChIInChI=1S/C11H12BrClO3/c1-15-9-4-7(6-12)3-8(11(9)13)5-10(14)16-2/h3-4H,5-6H2,1-2H3
InChIKeyYXTJDGTYXATQCY-UHFFFAOYSA-N
XLogP2.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.57
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate 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 5-(bromomethyl)-2-chloro-3-methoxybenzoate
CID 171013994
methyl 2-[3,5-bis(bromomethyl)phenyl]acetate
CID 89250496
methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate
CID 59419500
methyl 2-[3-(bromomethyl)-2-chloro-5-methylphenyl]acetate
CID 171013835
methyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553977
ethyl 2-[2-bromo-5-(bromomethyl)-3-methoxyphenyl]acetate
CID 171006243
methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate
CID 171017296
methyl 2-[3-(bromomethyl)-5-fluorophenyl]acetate
CID 99769923
methyl 2-(3-bromo-4-chloro-5-iodophenyl)acetate
CID 171027574
methyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate
CID 171017348
methyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate
CID 171017298
2-(2,5-dichloro-3-methoxyphenyl)acetic acid
CID 54236856

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate?
The IUPAC name of methyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate (CID 171013890) is methyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate.
What is the SMILES notation for methyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate?
The canonical SMILES for methyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate is COC(=O)Cc1cc(CBr)cc(OC)c1Cl.
What is the InChIKey of methyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate?
The InChIKey is YXTJDGTYXATQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO3/c1-15-9-4-7(6-12)3-8(11(9)13)5-10(14)16-2/h3-4H,5-6H2,1-2H3.
What are the key properties of methyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate?
methyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate has a molecular weight of 307.57 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate is sourced from PubChem (CID 171013890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).