4-(6-bromo-1,3-benzodioxol-5-yl)benzoic acid

C14H9BrO4 — CID 172909409

IUPAC4-(6-bromo-1,3-benzodioxol-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C14H9BrO4/c15-11-6-13-12(18-7-19-13)5-10(11)8-1-3-9(4-2-8)14(16)17/h1-6H,7H2,(H,16,17)
InChIKeyIDKJJMLYHDKZCR-UHFFFAOYSA-N
MW321.13 g/mol
LogP3.54
Rot. Bonds2

About 4-(6-bromo-1,3-benzodioxol-5-yl)benzoic acid

4-(6-bromo-1,3-benzodioxol-5-yl)benzoic acid (PubChem CID 172909409) has the molecular formula C14H9BrO4 and a molecular weight of 321.13 g/mol. Its IUPAC name is 4-(6-bromo-1,3-benzodioxol-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(6-bromo-1,3-benzodioxol-5-yl)benzoic acid
PubChem CID172909409
Molecular FormulaC14H9BrO4
Molecular Weight321.13 g/mol
Exact Mass319.97
IUPAC Name4-(6-bromo-1,3-benzodioxol-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C14H9BrO4/c15-11-6-13-12(18-7-19-13)5-10(11)8-1-3-9(4-2-8)14(16)17/h1-6H,7H2,(H,16,17)
InChIKeyIDKJJMLYHDKZCR-UHFFFAOYSA-N
XLogP3.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1,3-benzodioxol-5-yl)benzoic acid?
The IUPAC name of 4-(6-bromo-1,3-benzodioxol-5-yl)benzoic acid (CID 172909409) is 4-(6-bromo-1,3-benzodioxol-5-yl)benzoic acid.
What is the SMILES notation for 4-(6-bromo-1,3-benzodioxol-5-yl)benzoic acid?
The canonical SMILES for 4-(6-bromo-1,3-benzodioxol-5-yl)benzoic acid is O=C(O)c1ccc(-c2cc3c(cc2Br)OCO3)cc1.
What is the InChIKey of 4-(6-bromo-1,3-benzodioxol-5-yl)benzoic acid?
The InChIKey is IDKJJMLYHDKZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrO4/c15-11-6-13-12(18-7-19-13)5-10(11)8-1-3-9(4-2-8)14(16)17/h1-6H,7H2,(H,16,17).
What are the key properties of 4-(6-bromo-1,3-benzodioxol-5-yl)benzoic acid?
4-(6-bromo-1,3-benzodioxol-5-yl)benzoic acid has a molecular weight of 321.13 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1,3-benzodioxol-5-yl)benzoic acid is sourced from PubChem (CID 172909409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).