3-[(4-bromophenyl)methyl]cyclobutane-1-carboxylic acid

C12H13BrO2 — CID 83663181

IUPAC3-[(4-bromophenyl)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Cc2ccc(Br)cc2)C1
InChIInChI=1S/C12H13BrO2/c13-11-3-1-8(2-4-11)5-9-6-10(7-9)12(14)15/h1-4,9-10H,5-7H2,(H,14,15)
InChIKeyGMWZMJIEANLADL-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.10
Rot. Bonds3

About 3-[(4-bromophenyl)methyl]cyclobutane-1-carboxylic acid

3-[(4-bromophenyl)methyl]cyclobutane-1-carboxylic acid (PubChem CID 83663181) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]cyclobutane-1-carboxylic acid
PubChem CID83663181
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name3-[(4-bromophenyl)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Cc2ccc(Br)cc2)C1
InChIInChI=1S/C12H13BrO2/c13-11-3-1-8(2-4-11)5-9-6-10(7-9)12(14)15/h1-4,9-10H,5-7H2,(H,14,15)
InChIKeyGMWZMJIEANLADL-UHFFFAOYSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(4-bromophenyl)methyl]cyclobutane-1-carboxylic acid (CID 83663181) is 3-[(4-bromophenyl)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(4-bromophenyl)methyl]cyclobutane-1-carboxylic acid is O=C(O)C1CC(Cc2ccc(Br)cc2)C1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is GMWZMJIEANLADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2/c13-11-3-1-8(2-4-11)5-9-6-10(7-9)12(14)15/h1-4,9-10H,5-7H2,(H,14,15).
What are the key properties of 3-[(4-bromophenyl)methyl]cyclobutane-1-carboxylic acid?
3-[(4-bromophenyl)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 269.14 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 83663181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).