3-(bromomethyl)-5-(ethoxymethyl)benzoic acid

C11H13BrO3 — CID 21250898

IUPAC3-(bromomethyl)-5-(ethoxymethyl)benzoic acid
SMILESCCOCc1cc(CBr)cc(C(=O)O)c1
InChIInChI=1S/C11H13BrO3/c1-2-15-7-9-3-8(6-12)4-10(5-9)11(13)14/h3-5H,2,6-7H2,1H3,(H,13,14)
InChIKeyXDQKMKSUYIZKIR-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.82
Rot. Bonds5

About 3-(bromomethyl)-5-(ethoxymethyl)benzoic acid

3-(bromomethyl)-5-(ethoxymethyl)benzoic acid (PubChem CID 21250898) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(ethoxymethyl)benzoic acid.

Molecular Properties

Compound Name3-(bromomethyl)-5-(ethoxymethyl)benzoic acid
PubChem CID21250898
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name3-(bromomethyl)-5-(ethoxymethyl)benzoic acid
SMILESCCOCc1cc(CBr)cc(C(=O)O)c1
InChIInChI=1S/C11H13BrO3/c1-2-15-7-9-3-8(6-12)4-10(5-9)11(13)14/h3-5H,2,6-7H2,1H3,(H,13,14)
InChIKeyXDQKMKSUYIZKIR-UHFFFAOYSA-N
XLogP2.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-5-ethoxycarbonylbenzoic acid
CID 69129934
methyl 3-tert-butyl-5-(ethoxymethyl)benzoate
CID 58136853
3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid
CID 69129941
[3,5-bis(bromomethyl)phenyl]methyl benzoate
CID 102160107
2-tert-butyl-5-(ethoxymethyl)benzoic acid
CID 150300858
3-fluoro-5-[2-(2-methoxyethoxy)ethoxymethyl]benzoic acid
CID 104567444
ethyl 3-(bromomethyl)-5-(3-bromopropyl)benzoate
CID 134648745
3,5-dibromo-4-(ethoxymethoxy)benzoic acid
CID 107738656
3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid
CID 134640837
3-[[3-(2-ethoxyethoxymethyl)anilino]methyl]benzoic acid
CID 122029521
3-[(4-ethylphenyl)methoxymethyl]benzoic acid
CID 130382133
CID 153352095
CID 153352095

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(ethoxymethyl)benzoic acid?
The IUPAC name of 3-(bromomethyl)-5-(ethoxymethyl)benzoic acid (CID 21250898) is 3-(bromomethyl)-5-(ethoxymethyl)benzoic acid.
What is the SMILES notation for 3-(bromomethyl)-5-(ethoxymethyl)benzoic acid?
The canonical SMILES for 3-(bromomethyl)-5-(ethoxymethyl)benzoic acid is CCOCc1cc(CBr)cc(C(=O)O)c1.
What is the InChIKey of 3-(bromomethyl)-5-(ethoxymethyl)benzoic acid?
The InChIKey is XDQKMKSUYIZKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-2-15-7-9-3-8(6-12)4-10(5-9)11(13)14/h3-5H,2,6-7H2,1H3,(H,13,14).
What are the key properties of 3-(bromomethyl)-5-(ethoxymethyl)benzoic acid?
3-(bromomethyl)-5-(ethoxymethyl)benzoic acid has a molecular weight of 273.13 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(ethoxymethyl)benzoic acid is sourced from PubChem (CID 21250898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).