methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate

C10H11BrO3 — CID 170130519

IUPACmethyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(Br)cc(CO)c1C
InChIInChI=1S/C10H11BrO3/c1-6-7(5-12)3-8(11)4-9(6)10(13)14-2/h3-4,12H,5H2,1-2H3
InChIKeyWWCGEDPQCLXCCQ-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.04
Rot. Bonds2

About methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate

methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate (PubChem CID 170130519) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate
PubChem CID170130519
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Namemethyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(Br)cc(CO)c1C
InChIInChI=1S/C10H11BrO3/c1-6-7(5-12)3-8(11)4-9(6)10(13)14-2/h3-4,12H,5H2,1-2H3
InChIKeyWWCGEDPQCLXCCQ-UHFFFAOYSA-N
XLogP2.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-bromo-3-methoxy-2-methylbenzoate
CID 70807623
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate;methyl 5-bromo-3-fluoro-2-methylbenzoate
CID 175797074
methyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate
CID 163395449
methyl 2-bromo-4-fluoro-5-(hydroxymethyl)benzoate
CID 118186621
methyl 5-bromo-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]benzoate
CID 161298109
methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 171024306
(4-bromo-2-fluorophenyl)methanol;methyl 4-bromo-2-fluorobenzoate
CID 161186982
methyl 4-bromo-2-ethyl-6-methylbenzoate
CID 130064455
methyl 5-bromo-3-(cyclopentylamino)-2-methylbenzoate
CID 70872494
methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate
CID 131589845
methyl 2-(aminomethyl)-5-bromobenzoate
CID 44828923
methyl 3-bromonaphthalene-1-carboxylate
CID 11311609

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate?
The IUPAC name of methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate (CID 170130519) is methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate.
What is the SMILES notation for methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate?
The canonical SMILES for methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate is COC(=O)c1cc(Br)cc(CO)c1C.
What is the InChIKey of methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate?
The InChIKey is WWCGEDPQCLXCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-6-7(5-12)3-8(11)4-9(6)10(13)14-2/h3-4,12H,5H2,1-2H3.
What are the key properties of methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate?
methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate has a molecular weight of 259.10 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate is sourced from PubChem (CID 170130519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).