methyl 2-(bromomethyl)-5-hydroxybenzoate

C9H9BrO3 — CID 70312474

IUPACmethyl 2-(bromomethyl)-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)ccc1CBr
InChIInChI=1S/C9H9BrO3/c1-13-9(12)8-4-7(11)3-2-6(8)5-10/h2-4,11H,5H2,1H3
InChIKeyICRGBKMHWNQFJY-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.07
Rot. Bonds2

About methyl 2-(bromomethyl)-5-hydroxybenzoate

methyl 2-(bromomethyl)-5-hydroxybenzoate (PubChem CID 70312474) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-5-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-5-hydroxybenzoate
PubChem CID70312474
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Namemethyl 2-(bromomethyl)-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)ccc1CBr
InChIInChI=1S/C9H9BrO3/c1-13-9(12)8-4-7(11)3-2-6(8)5-10/h2-4,11H,5H2,1H3
InChIKeyICRGBKMHWNQFJY-UHFFFAOYSA-N
XLogP2.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2,5-bis(bromomethyl)benzoate
CID 144791085
methyl 5-hydroxy-2-(2-methoxy-2-oxoethyl)benzoate
CID 131876031
methyl 5-hydroxy-2-(4-hydroxy-2-methoxycarbonylphenyl)benzoate
CID 132546246
methyl 2-(bromomethyl)-5-ethoxybenzoate
CID 86723822
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
methyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate
CID 134648669
methyl 2-(bromomethyl)-5-(2-cyanopropan-2-yloxy)benzoate
CID 162746228
methyl 2-ethyl-5-methoxybenzoate
CID 89096132
methyl 5-hydroxy-2-[(3-methoxy-3-oxopropanoyl)amino]benzoate
CID 175373214
methyl 3,4-bis(bromomethyl)-2-methoxybenzoate
CID 141367538
methyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate
CID 171018123

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-5-hydroxybenzoate?
The IUPAC name of methyl 2-(bromomethyl)-5-hydroxybenzoate (CID 70312474) is methyl 2-(bromomethyl)-5-hydroxybenzoate.
What is the SMILES notation for methyl 2-(bromomethyl)-5-hydroxybenzoate?
The canonical SMILES for methyl 2-(bromomethyl)-5-hydroxybenzoate is COC(=O)c1cc(O)ccc1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-5-hydroxybenzoate?
The InChIKey is ICRGBKMHWNQFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-13-9(12)8-4-7(11)3-2-6(8)5-10/h2-4,11H,5H2,1H3.
What are the key properties of methyl 2-(bromomethyl)-5-hydroxybenzoate?
methyl 2-(bromomethyl)-5-hydroxybenzoate has a molecular weight of 245.07 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-5-hydroxybenzoate is sourced from PubChem (CID 70312474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).