2-(1-bromoethyl)-4-ethoxybenzoic acid

C11H13BrO3 — CID 175301760

IUPAC2-(1-bromoethyl)-4-ethoxybenzoic acid
SMILESCCOc1ccc(C(=O)O)c(C(C)Br)c1
InChIInChI=1S/C11H13BrO3/c1-3-15-8-4-5-9(11(13)14)10(6-8)7(2)12/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyJAHQOVVAEKUQLD-UHFFFAOYSA-N
MW273.13 g/mol
LogP3.24
Rot. Bonds4

About 2-(1-bromoethyl)-4-ethoxybenzoic acid

2-(1-bromoethyl)-4-ethoxybenzoic acid (PubChem CID 175301760) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 2-(1-bromoethyl)-4-ethoxybenzoic acid.

Molecular Properties

Compound Name2-(1-bromoethyl)-4-ethoxybenzoic acid
PubChem CID175301760
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name2-(1-bromoethyl)-4-ethoxybenzoic acid
SMILESCCOc1ccc(C(=O)O)c(C(C)Br)c1
InChIInChI=1S/C11H13BrO3/c1-3-15-8-4-5-9(11(13)14)10(6-8)7(2)12/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyJAHQOVVAEKUQLD-UHFFFAOYSA-N
XLogP3.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 53.24
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

2-(1-chloro-2-oxopropyl)-4-ethoxybenzoic acid
CID 170837498
2,2-dibromo-1-(2,4-diethoxyphenyl)ethanone
CID 166607863
4-(2-methylpropoxy)-2-propan-2-ylbenzoic acid
CID 155925871
2-ethoxy-5-propan-2-yloxybenzoic acid
CID 152600647
4-phenylmethoxy-2-propan-2-ylbenzoic acid
CID 23134235
4-phenylmethoxy-2-(1-trimethylsilylethyl)benzoic acid
CID 70159916
2,4-diethoxybenzoate
CID 6951194
2,4-diethoxybenzamide
CID 17145726
2-bromo-1-[2-(difluoromethyl)-5-ethoxyphenyl]propan-1-one
CID 134618617
2-[1-(dimethylamino)ethyl]-4-ethoxybenzoate
CID 22299754
5-ethoxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035342
2-(4-ethoxy-2-hydroxybenzoyl)benzoic acid
CID 156787374

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoethyl)-4-ethoxybenzoic acid?
The IUPAC name of 2-(1-bromoethyl)-4-ethoxybenzoic acid (CID 175301760) is 2-(1-bromoethyl)-4-ethoxybenzoic acid.
What is the SMILES notation for 2-(1-bromoethyl)-4-ethoxybenzoic acid?
The canonical SMILES for 2-(1-bromoethyl)-4-ethoxybenzoic acid is CCOc1ccc(C(=O)O)c(C(C)Br)c1.
What is the InChIKey of 2-(1-bromoethyl)-4-ethoxybenzoic acid?
The InChIKey is JAHQOVVAEKUQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-3-15-8-4-5-9(11(13)14)10(6-8)7(2)12/h4-7H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-(1-bromoethyl)-4-ethoxybenzoic acid?
2-(1-bromoethyl)-4-ethoxybenzoic acid has a molecular weight of 273.13 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethyl)-4-ethoxybenzoic acid is sourced from PubChem (CID 175301760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).