methyl 4-bromo-3-(methoxymethyl)benzoate

C10H11BrO3 — CID 58554220

IUPACmethyl 4-bromo-3-(methoxymethyl)benzoate
SMILESCOCc1cc(C(=O)OC)ccc1Br
InChIInChI=1S/C10H11BrO3/c1-13-6-8-5-7(10(12)14-2)3-4-9(8)11/h3-5H,6H2,1-2H3
InChIKeyJBRTYWDBBOLUNA-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.38
Rot. Bonds3

About methyl 4-bromo-3-(methoxymethyl)benzoate

methyl 4-bromo-3-(methoxymethyl)benzoate (PubChem CID 58554220) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is methyl 4-bromo-3-(methoxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-(methoxymethyl)benzoate
PubChem CID58554220
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Namemethyl 4-bromo-3-(methoxymethyl)benzoate
SMILESCOCc1cc(C(=O)OC)ccc1Br
InChIInChI=1S/C10H11BrO3/c1-13-6-8-5-7(10(12)14-2)3-4-9(8)11/h3-5H,6H2,1-2H3
InChIKeyJBRTYWDBBOLUNA-UHFFFAOYSA-N
XLogP2.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-bromo-3-(methoxymethyl)benzoate 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 3-(acetyloxymethyl)-4-bromobenzoate
CID 22574808
4-bromo-3-(methoxymethyl)benzoic acid
CID 19771229
dimethyl 2-(methoxymethyl)benzene-1,4-dicarboxylate
CID 11390757
methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate
CID 139932775
methyl 4-bromo-3-(diethylaminomethyl)benzoate
CID 169410385
methyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate
CID 67367791
methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate
CID 139932804
methyl 3-methoxy-4-(methoxymethyl)benzoate
CID 134128516
ethane;methyl 4-cyano-3-(methoxymethyl)benzoate
CID 144882044
methyl 2-[4-bromo-3-(methoxymethyl)phenyl]acetate
CID 163292027
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 4-amino-3-[(2-bromo-5-fluorophenyl)methoxy]benzoate
CID 43380143

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-(methoxymethyl)benzoate?
The IUPAC name of methyl 4-bromo-3-(methoxymethyl)benzoate (CID 58554220) is methyl 4-bromo-3-(methoxymethyl)benzoate.
What is the SMILES notation for methyl 4-bromo-3-(methoxymethyl)benzoate?
The canonical SMILES for methyl 4-bromo-3-(methoxymethyl)benzoate is COCc1cc(C(=O)OC)ccc1Br.
What is the InChIKey of methyl 4-bromo-3-(methoxymethyl)benzoate?
The InChIKey is JBRTYWDBBOLUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-13-6-8-5-7(10(12)14-2)3-4-9(8)11/h3-5H,6H2,1-2H3.
What are the key properties of methyl 4-bromo-3-(methoxymethyl)benzoate?
methyl 4-bromo-3-(methoxymethyl)benzoate has a molecular weight of 259.10 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-(methoxymethyl)benzoate is sourced from PubChem (CID 58554220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).