3-(4-bromophenoxy)-1-methylcyclobutane-1-carboxylic acid

C12H13BrO3 — CID 177227757

IUPAC3-(4-bromophenoxy)-1-methylcyclobutane-1-carboxylic acid
SMILESCC1(C(=O)O)CC(Oc2ccc(Br)cc2)C1
InChIInChI=1S/C12H13BrO3/c1-12(11(14)15)6-10(7-12)16-9-4-2-8(13)3-5-9/h2-5,10H,6-7H2,1H3,(H,14,15)
InChIKeyHWPMOYWYAPEGPG-UHFFFAOYSA-N
MW285.14 g/mol
LogP3.08
Rot. Bonds3

About 3-(4-bromophenoxy)-1-methylcyclobutane-1-carboxylic acid

3-(4-bromophenoxy)-1-methylcyclobutane-1-carboxylic acid (PubChem CID 177227757) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 3-(4-bromophenoxy)-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromophenoxy)-1-methylcyclobutane-1-carboxylic acid
PubChem CID177227757
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name3-(4-bromophenoxy)-1-methylcyclobutane-1-carboxylic acid
SMILESCC1(C(=O)O)CC(Oc2ccc(Br)cc2)C1
InChIInChI=1S/C12H13BrO3/c1-12(11(14)15)6-10(7-12)16-9-4-2-8(13)3-5-9/h2-5,10H,6-7H2,1H3,(H,14,15)
InChIKeyHWPMOYWYAPEGPG-UHFFFAOYSA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenoxy)-1-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-(4-bromophenoxy)-1-methylcyclobutane-1-carboxylic acid (CID 177227757) is 3-(4-bromophenoxy)-1-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-(4-bromophenoxy)-1-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-(4-bromophenoxy)-1-methylcyclobutane-1-carboxylic acid is CC1(C(=O)O)CC(Oc2ccc(Br)cc2)C1.
What is the InChIKey of 3-(4-bromophenoxy)-1-methylcyclobutane-1-carboxylic acid?
The InChIKey is HWPMOYWYAPEGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-12(11(14)15)6-10(7-12)16-9-4-2-8(13)3-5-9/h2-5,10H,6-7H2,1H3,(H,14,15).
What are the key properties of 3-(4-bromophenoxy)-1-methylcyclobutane-1-carboxylic acid?
3-(4-bromophenoxy)-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 285.14 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenoxy)-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 177227757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).