1-(3-bromo-2-hydroxy-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid

C12H13BrO3 — CID 117458823

IUPAC1-(3-bromo-2-hydroxy-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CC2)c(O)c(Br)c1C
InChIInChI=1S/C12H13BrO3/c1-6-5-8(10(14)9(13)7(6)2)12(3-4-12)11(15)16/h5,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyPKFPMWXANBMQKT-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.89
Rot. Bonds2

About 1-(3-bromo-2-hydroxy-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid

1-(3-bromo-2-hydroxy-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 117458823) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 1-(3-bromo-2-hydroxy-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-2-hydroxy-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid
PubChem CID117458823
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name1-(3-bromo-2-hydroxy-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CC2)c(O)c(Br)c1C
InChIInChI=1S/C12H13BrO3/c1-6-5-8(10(14)9(13)7(6)2)12(3-4-12)11(15)16/h5,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyPKFPMWXANBMQKT-UHFFFAOYSA-N
XLogP2.89
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluoro-3-hydroxy-2,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 84789644
1-(5-fluoro-2-hydroxy-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 117299943
1-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117373353
1-(2-hydroxy-5-methoxy-3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 117344803
1-(5-bromo-3-ethyl-2-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 117458815
1-(7-bromo-6-hydroxy-2,3-dihydro-1H-inden-5-yl)cyclobutane-1-carboxylic acid
CID 117495973
1-(2,3,5,6-tetramethylphenyl)cyclopropane-1-carboxylic acid
CID 82285493
1-(3-bromo-4-hydroxy-5-methylphenyl)cyclopropane-1-carboxylic acid
CID 117430241
1-(3-fluoro-2-hydroxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 117299936
2-bromo-3,4-dimethyl-6-(2-methylpyrrolidin-2-yl)phenol
CID 117457129
1-(2,3,5-trimethylphenyl)cyclobutane-1-carboxylic acid
CID 117311256
1-(2-formyl-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 117310769

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-hydroxy-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3-bromo-2-hydroxy-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid (CID 117458823) is 1-(3-bromo-2-hydroxy-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-2-hydroxy-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3-bromo-2-hydroxy-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid is Cc1cc(C2(C(=O)O)CC2)c(O)c(Br)c1C.
What is the InChIKey of 1-(3-bromo-2-hydroxy-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is PKFPMWXANBMQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-6-5-8(10(14)9(13)7(6)2)12(3-4-12)11(15)16/h5,14H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 1-(3-bromo-2-hydroxy-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid?
1-(3-bromo-2-hydroxy-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 285.14 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-hydroxy-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117458823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).