1-(3-bromo-6-methoxy-2,4-dimethylphenyl)cyclopropane-1-carboxylic acid

C13H15BrO3 — CID 138473188

IUPAC1-(3-bromo-6-methoxy-2,4-dimethylphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1cc(C)c(Br)c(C)c1C1(C(=O)O)CC1
InChIInChI=1S/C13H15BrO3/c1-7-6-9(17-3)10(8(2)11(7)14)13(4-5-13)12(15)16/h6H,4-5H2,1-3H3,(H,15,16)
InChIKeyPWPCYZYAAUTQDZ-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.19
Rot. Bonds3

About 1-(3-bromo-6-methoxy-2,4-dimethylphenyl)cyclopropane-1-carboxylic acid

1-(3-bromo-6-methoxy-2,4-dimethylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 138473188) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 1-(3-bromo-6-methoxy-2,4-dimethylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-6-methoxy-2,4-dimethylphenyl)cyclopropane-1-carboxylic acid
PubChem CID138473188
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name1-(3-bromo-6-methoxy-2,4-dimethylphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1cc(C)c(Br)c(C)c1C1(C(=O)O)CC1
InChIInChI=1S/C13H15BrO3/c1-7-6-9(17-3)10(8(2)11(7)14)13(4-5-13)12(15)16/h6H,4-5H2,1-3H3,(H,15,16)
InChIKeyPWPCYZYAAUTQDZ-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4,5-dimethoxy-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 82496751
1-(4-hydroxy-2-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117344763
1-(2,3,5,6-tetramethylphenyl)cyclopropane-1-carboxylic acid
CID 82285493
1-(5-bromo-4-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117481809
1-(6-bromo-2-hydroxy-3-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117462781
1-(3-methoxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 16770133
3-bromo-6-methoxy-2,4-dimethylbenzoyl chloride
CID 50883161
1-(2-hydroxy-5-methoxy-3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 117344803
1-(2-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 84787409
1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 117389831
1-(4-fluoro-3-methoxy-2,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 84799155
1-(2-fluoro-6-methoxy-3,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 84799157

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-6-methoxy-2,4-dimethylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3-bromo-6-methoxy-2,4-dimethylphenyl)cyclopropane-1-carboxylic acid (CID 138473188) is 1-(3-bromo-6-methoxy-2,4-dimethylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-6-methoxy-2,4-dimethylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3-bromo-6-methoxy-2,4-dimethylphenyl)cyclopropane-1-carboxylic acid is COc1cc(C)c(Br)c(C)c1C1(C(=O)O)CC1.
What is the InChIKey of 1-(3-bromo-6-methoxy-2,4-dimethylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is PWPCYZYAAUTQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-7-6-9(17-3)10(8(2)11(7)14)13(4-5-13)12(15)16/h6H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 1-(3-bromo-6-methoxy-2,4-dimethylphenyl)cyclopropane-1-carboxylic acid?
1-(3-bromo-6-methoxy-2,4-dimethylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 299.16 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-6-methoxy-2,4-dimethylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 138473188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).