2-acetyloxy-3-bromo-5-ethylbenzoic acid

C11H11BrO4 — CID 50883031

IUPAC2-acetyloxy-3-bromo-5-ethylbenzoic acid
SMILESCCc1cc(Br)c(OC(C)=O)c(C(=O)O)c1
InChIInChI=1S/C11H11BrO4/c1-3-7-4-8(11(14)15)10(9(12)5-7)16-6(2)13/h4-5H,3H2,1-2H3,(H,14,15)
InChIKeyCCWOHWBHRWLNIC-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.63
Rot. Bonds3

About 2-acetyloxy-3-bromo-5-ethylbenzoic acid

2-acetyloxy-3-bromo-5-ethylbenzoic acid (PubChem CID 50883031) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 2-acetyloxy-3-bromo-5-ethylbenzoic acid.

Molecular Properties

Compound Name2-acetyloxy-3-bromo-5-ethylbenzoic acid
PubChem CID50883031
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name2-acetyloxy-3-bromo-5-ethylbenzoic acid
SMILESCCc1cc(Br)c(OC(C)=O)c(C(=O)O)c1
InChIInChI=1S/C11H11BrO4/c1-3-7-4-8(11(14)15)10(9(12)5-7)16-6(2)13/h4-5H,3H2,1-2H3,(H,14,15)
InChIKeyCCWOHWBHRWLNIC-UHFFFAOYSA-N
XLogP2.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3-bromo-5-ethylbenzoic acid?
The IUPAC name of 2-acetyloxy-3-bromo-5-ethylbenzoic acid (CID 50883031) is 2-acetyloxy-3-bromo-5-ethylbenzoic acid.
What is the SMILES notation for 2-acetyloxy-3-bromo-5-ethylbenzoic acid?
The canonical SMILES for 2-acetyloxy-3-bromo-5-ethylbenzoic acid is CCc1cc(Br)c(OC(C)=O)c(C(=O)O)c1.
What is the InChIKey of 2-acetyloxy-3-bromo-5-ethylbenzoic acid?
The InChIKey is CCWOHWBHRWLNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-3-7-4-8(11(14)15)10(9(12)5-7)16-6(2)13/h4-5H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-acetyloxy-3-bromo-5-ethylbenzoic acid?
2-acetyloxy-3-bromo-5-ethylbenzoic acid has a molecular weight of 287.11 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-3-bromo-5-ethylbenzoic acid is sourced from PubChem (CID 50883031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).