2-[1-(4-bromo-2-hydroxy-3,6-dimethylphenyl)cyclopropyl]acetic acid

C13H15BrO3 — CID 84816126

IUPAC2-[1-(4-bromo-2-hydroxy-3,6-dimethylphenyl)cyclopropyl]acetic acid
SMILESCc1cc(Br)c(C)c(O)c1C1(CC(=O)O)CC1
InChIInChI=1S/C13H15BrO3/c1-7-5-9(14)8(2)12(17)11(7)13(3-4-13)6-10(15)16/h5,17H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyQOGQWTRDIXTENN-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.28
Rot. Bonds3

About 2-[1-(4-bromo-2-hydroxy-3,6-dimethylphenyl)cyclopropyl]acetic acid

2-[1-(4-bromo-2-hydroxy-3,6-dimethylphenyl)cyclopropyl]acetic acid (PubChem CID 84816126) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-hydroxy-3,6-dimethylphenyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-2-hydroxy-3,6-dimethylphenyl)cyclopropyl]acetic acid
PubChem CID84816126
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name2-[1-(4-bromo-2-hydroxy-3,6-dimethylphenyl)cyclopropyl]acetic acid
SMILESCc1cc(Br)c(C)c(O)c1C1(CC(=O)O)CC1
InChIInChI=1S/C13H15BrO3/c1-7-5-9(14)8(2)12(17)11(7)13(3-4-13)6-10(15)16/h5,17H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyQOGQWTRDIXTENN-UHFFFAOYSA-N
XLogP3.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(3-bromo-5-hydroxy-4-methylphenyl)cyclopropyl]acetic acid
CID 84813246
2-[1-(5-bromo-2,4-dimethylphenyl)cyclopropyl]acetic acid
CID 84812580
2-[1-(4-bromo-3-methylphenyl)cyclopropyl]acetic acid
CID 84808527
2-[1-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)cyclopropyl]acetic acid
CID 117400294
2-[1-(6-chloro-2-hydroxy-3-methylphenyl)cyclopropyl]acetic acid
CID 84800624
2-[1-(3-bromo-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid
CID 84816122
2-[1-(2,3-dimethylphenyl)cyclopropyl]acetic acid
CID 84777910
2-[1-(4-bromo-2,6-difluorophenyl)cyclopropyl]acetic acid
CID 84814924
2-[1-(2-bromo-5-hydroxyphenyl)cyclopropyl]acetic acid
CID 84809237
2-[1-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)cyclopropyl]acetic acid
CID 117378973
5-bromo-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
CID 117494889
2-[1-(4-bromo-2-fluoro-3-methylphenyl)cyclopropyl]acetic acid
CID 117462835

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-hydroxy-3,6-dimethylphenyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(4-bromo-2-hydroxy-3,6-dimethylphenyl)cyclopropyl]acetic acid (CID 84816126) is 2-[1-(4-bromo-2-hydroxy-3,6-dimethylphenyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromo-2-hydroxy-3,6-dimethylphenyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(4-bromo-2-hydroxy-3,6-dimethylphenyl)cyclopropyl]acetic acid is Cc1cc(Br)c(C)c(O)c1C1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(4-bromo-2-hydroxy-3,6-dimethylphenyl)cyclopropyl]acetic acid?
The InChIKey is QOGQWTRDIXTENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-7-5-9(14)8(2)12(17)11(7)13(3-4-13)6-10(15)16/h5,17H,3-4,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-(4-bromo-2-hydroxy-3,6-dimethylphenyl)cyclopropyl]acetic acid?
2-[1-(4-bromo-2-hydroxy-3,6-dimethylphenyl)cyclopropyl]acetic acid has a molecular weight of 299.16 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-hydroxy-3,6-dimethylphenyl)cyclopropyl]acetic acid is sourced from PubChem (CID 84816126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).