5-bromo-2-butoxybenzoic acid

C11H13BrO3 — CID 2064161

IUPAC5-bromo-2-butoxybenzoic acid
SMILESCCCCOc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C11H13BrO3/c1-2-3-6-15-10-5-4-8(12)7-9(10)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKeyRCXOVWCSSBXAIH-UHFFFAOYSA-N
MW273.13 g/mol
LogP3.33
Rot. Bonds5

About 5-bromo-2-butoxybenzoic acid

5-bromo-2-butoxybenzoic acid (PubChem CID 2064161) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 5-bromo-2-butoxybenzoic acid.

Molecular Properties

Compound Name5-bromo-2-butoxybenzoic acid
PubChem CID2064161
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name5-bromo-2-butoxybenzoic acid
SMILESCCCCOc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C11H13BrO3/c1-2-3-6-15-10-5-4-8(12)7-9(10)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKeyRCXOVWCSSBXAIH-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxybenzoic acid?
The IUPAC name of 5-bromo-2-butoxybenzoic acid (CID 2064161) is 5-bromo-2-butoxybenzoic acid.
What is the SMILES notation for 5-bromo-2-butoxybenzoic acid?
The canonical SMILES for 5-bromo-2-butoxybenzoic acid is CCCCOc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-butoxybenzoic acid?
The InChIKey is RCXOVWCSSBXAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-2-3-6-15-10-5-4-8(12)7-9(10)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14).
What are the key properties of 5-bromo-2-butoxybenzoic acid?
5-bromo-2-butoxybenzoic acid has a molecular weight of 273.13 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butoxybenzoic acid is sourced from PubChem (CID 2064161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).