1-(5-bromo-4-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid

C13H15BrO3 — CID 117481809

IUPAC1-(5-bromo-4-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1cc(C)c(C2(C(=O)O)CCC2)cc1Br
InChIInChI=1S/C13H15BrO3/c1-8-6-11(17-2)10(14)7-9(8)13(12(15)16)4-3-5-13/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyVNXSARGUCFDXKP-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.27
Rot. Bonds3

About 1-(5-bromo-4-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid

1-(5-bromo-4-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117481809) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 1-(5-bromo-4-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-4-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid
PubChem CID117481809
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name1-(5-bromo-4-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1cc(C)c(C2(C(=O)O)CCC2)cc1Br
InChIInChI=1S/C13H15BrO3/c1-8-6-11(17-2)10(14)7-9(8)13(12(15)16)4-3-5-13/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyVNXSARGUCFDXKP-UHFFFAOYSA-N
XLogP3.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(5-bromo-4-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(5-bromo-4-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid (CID 117481809) is 1-(5-bromo-4-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-4-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(5-bromo-4-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid is COc1cc(C)c(C2(C(=O)O)CCC2)cc1Br.
What is the InChIKey of 1-(5-bromo-4-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is VNXSARGUCFDXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-8-6-11(17-2)10(14)7-9(8)13(12(15)16)4-3-5-13/h6-7H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 1-(5-bromo-4-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid?
1-(5-bromo-4-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 299.16 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117481809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).