methyl 4-bromo-3-(hydroxymethyl)-5-methoxybenzoate

C10H11BrO4 — CID 67562567

IUPACmethyl 4-bromo-3-(hydroxymethyl)-5-methoxybenzoate
SMILESCOC(=O)c1cc(CO)c(Br)c(OC)c1
InChIInChI=1S/C10H11BrO4/c1-14-8-4-6(10(13)15-2)3-7(5-12)9(8)11/h3-4,12H,5H2,1-2H3
InChIKeyAJFRZIXGAZOZQD-UHFFFAOYSA-N
MW275.10 g/mol
LogP1.74
Rot. Bonds3

About methyl 4-bromo-3-(hydroxymethyl)-5-methoxybenzoate

methyl 4-bromo-3-(hydroxymethyl)-5-methoxybenzoate (PubChem CID 67562567) has the molecular formula C10H11BrO4 and a molecular weight of 275.10 g/mol. Its IUPAC name is methyl 4-bromo-3-(hydroxymethyl)-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-(hydroxymethyl)-5-methoxybenzoate
PubChem CID67562567
Molecular FormulaC10H11BrO4
Molecular Weight275.10 g/mol
Exact Mass273.98
IUPAC Namemethyl 4-bromo-3-(hydroxymethyl)-5-methoxybenzoate
SMILESCOC(=O)c1cc(CO)c(Br)c(OC)c1
InChIInChI=1S/C10H11BrO4/c1-14-8-4-6(10(13)15-2)3-7(5-12)9(8)11/h3-4,12H,5H2,1-2H3
InChIKeyAJFRZIXGAZOZQD-UHFFFAOYSA-N
XLogP1.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-amino-3-(aminomethyl)-5-methoxybenzoate
CID 122501341
methyl 4-(2-hydroxyethoxy)-3,5-dimethoxybenzoate
CID 122501384
methyl 4-bromo-3-methoxy-5-(1-triethylsilylethenyl)benzoate
CID 171118117
methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate
CID 165176780
methyl 4-cyano-3-ethyl-5-methoxybenzoate
CID 134613499
methyl 3-(2-hydroxyethyl)-4-methoxybenzoate
CID 10608505
4-bromo-N-(2-hydroxyethyl)-3,5-dimethoxybenzamide
CID 43392944
methyl 4-(hydroxymethyl)naphthalene-2-carboxylate
CID 12749200
4-bromo-3,5-dimethoxy-N-methylbenzamide
CID 47122657
methyl 4-amino-3-(2-aminopropyl)-5-methoxybenzoate
CID 166807553
1-O-ethyl 4-O-methyl 2,6-dimethoxybenzene-1,4-dicarboxylate
CID 11402920
methyl 4-bromo-3,5-bis(ethenoxy)benzoate
CID 66644924

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-(hydroxymethyl)-5-methoxybenzoate?
The IUPAC name of methyl 4-bromo-3-(hydroxymethyl)-5-methoxybenzoate (CID 67562567) is methyl 4-bromo-3-(hydroxymethyl)-5-methoxybenzoate.
What is the SMILES notation for methyl 4-bromo-3-(hydroxymethyl)-5-methoxybenzoate?
The canonical SMILES for methyl 4-bromo-3-(hydroxymethyl)-5-methoxybenzoate is COC(=O)c1cc(CO)c(Br)c(OC)c1.
What is the InChIKey of methyl 4-bromo-3-(hydroxymethyl)-5-methoxybenzoate?
The InChIKey is AJFRZIXGAZOZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO4/c1-14-8-4-6(10(13)15-2)3-7(5-12)9(8)11/h3-4,12H,5H2,1-2H3.
What are the key properties of methyl 4-bromo-3-(hydroxymethyl)-5-methoxybenzoate?
methyl 4-bromo-3-(hydroxymethyl)-5-methoxybenzoate has a molecular weight of 275.10 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-(hydroxymethyl)-5-methoxybenzoate is sourced from PubChem (CID 67562567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).