3-(3-bromophenyl)butanoic acid

C10H11BrO2 — CID 23456880

IUPAC3-(3-bromophenyl)butanoic acid
SMILESCC(CC(=O)O)c1cccc(Br)c1
InChIInChI=1S/C10H11BrO2/c1-7(5-10(12)13)8-3-2-4-9(11)6-8/h2-4,6-7H,5H2,1H3,(H,12,13)
InChIKeyCVXWVKRMNAFDGY-UHFFFAOYSA-N
MW243.10 g/mol
LogP3.03
Rot. Bonds3

About 3-(3-bromophenyl)butanoic acid

3-(3-bromophenyl)butanoic acid (PubChem CID 23456880) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is 3-(3-bromophenyl)butanoic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)butanoic acid
PubChem CID23456880
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name3-(3-bromophenyl)butanoic acid
SMILESCC(CC(=O)O)c1cccc(Br)c1
InChIInChI=1S/C10H11BrO2/c1-7(5-10(12)13)8-3-2-4-9(11)6-8/h2-4,6-7H,5H2,1H3,(H,12,13)
InChIKeyCVXWVKRMNAFDGY-UHFFFAOYSA-N
XLogP3.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)butanoic acid?
The IUPAC name of 3-(3-bromophenyl)butanoic acid (CID 23456880) is 3-(3-bromophenyl)butanoic acid.
What is the SMILES notation for 3-(3-bromophenyl)butanoic acid?
The canonical SMILES for 3-(3-bromophenyl)butanoic acid is CC(CC(=O)O)c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)butanoic acid?
The InChIKey is CVXWVKRMNAFDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-7(5-10(12)13)8-3-2-4-9(11)6-8/h2-4,6-7H,5H2,1H3,(H,12,13).
What are the key properties of 3-(3-bromophenyl)butanoic acid?
3-(3-bromophenyl)butanoic acid has a molecular weight of 243.10 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)butanoic acid is sourced from PubChem (CID 23456880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).