1-(3-bromo-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid

C13H15BrO3 — CID 117481805

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

About 1-(3-bromo-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid

1-(3-bromo-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117481805) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 1-(3-bromo-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid
PubChem CID117481805
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name1-(3-bromo-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1cc(Br)c(C)c(C2(C(=O)O)CCC2)c1
InChIInChI=1S/C13H15BrO3/c1-8-10(6-9(17-2)7-11(8)14)13(12(15)16)4-3-5-13/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyRNZJSPNKFVDHMG-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

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Related Compounds

1-(3-chloro-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117390007
1-(3,5-dimethoxy-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117446109
1-(3-bromo-5-fluoro-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117462812
1-(2-hydroxy-5-methoxy-3-methylphenyl)cyclohexane-1-carboxylic acid
CID 117415085
1-(5-bromo-4-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117481809
1-(5-fluoro-3,4-dimethoxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 117453646
1-(2,3,5-trimethylphenyl)cyclobutane-1-carboxylic acid
CID 117311256
1-(2-fluoro-4-methoxy-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117348898
1-(5-methoxypyrimidin-2-yl)cyclobutane-1-carboxylic acid
CID 84780117
1-(2,5-difluoro-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117357150
1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117379031
1-(2,6-difluoro-4-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393686

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-bromo-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid (CID 117481805) is 1-(3-bromo-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-bromo-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid is COc1cc(Br)c(C)c(C2(C(=O)O)CCC2)c1.
What is the InChIKey of 1-(3-bromo-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is RNZJSPNKFVDHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-8-10(6-9(17-2)7-11(8)14)13(12(15)16)4-3-5-13/h6-7H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 1-(3-bromo-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid?
1-(3-bromo-5-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-(3-bromo-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117481805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).