1-(3-bromo-4-hydroxy-5-methylphenyl)cyclobutane-1-carboxylic acid

C12H13BrO3 — CID 117458909

IUPAC1-(3-bromo-4-hydroxy-5-methylphenyl)cyclobutane-1-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CCC2)cc(Br)c1O
InChIInChI=1S/C12H13BrO3/c1-7-5-8(6-9(13)10(7)14)12(11(15)16)3-2-4-12/h5-6,14H,2-4H2,1H3,(H,15,16)
InChIKeyTXOOJXRSLQWDJS-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.97
Rot. Bonds2

About 1-(3-bromo-4-hydroxy-5-methylphenyl)cyclobutane-1-carboxylic acid

1-(3-bromo-4-hydroxy-5-methylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117458909) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 1-(3-bromo-4-hydroxy-5-methylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4-hydroxy-5-methylphenyl)cyclobutane-1-carboxylic acid
PubChem CID117458909
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name1-(3-bromo-4-hydroxy-5-methylphenyl)cyclobutane-1-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CCC2)cc(Br)c1O
InChIInChI=1S/C12H13BrO3/c1-7-5-8(6-9(13)10(7)14)12(11(15)16)3-2-4-12/h5-6,14H,2-4H2,1H3,(H,15,16)
InChIKeyTXOOJXRSLQWDJS-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-hydroxy-5-methylphenyl)cyclopropane-1-carboxylic acid
CID 117430241
1-(3,4-dihydroxy-5-methylphenyl)cyclopentane-1-carboxylic acid
CID 117344786
1-(3-bromo-5-hydroxy-4-methylphenyl)cyclopentane-1-carboxylic acid
CID 117481833
1-(3,4,5-trimethylphenyl)cyclopentane-1-carboxylic acid
CID 117336685
1-(6-bromo-3-hydroxy-2,4-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117498418
1-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]cyclohexane-1-carboxylic acid
CID 117457683
5-(1-carboxycyclohexyl)-2,3-dimethylbenzoic acid
CID 117442429
1-(5-bromo-2,3-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117492028
1-[3-(dimethylamino)-4,5-dimethylphenyl]cyclopentane-1-carboxylic acid
CID 117114182
1-(4-methylphenyl)cyclobutane-1-carboxylic acid
CID 23295038
1-(3-bromo-4-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 83731582
1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117393695

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-hydroxy-5-methylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-bromo-4-hydroxy-5-methylphenyl)cyclobutane-1-carboxylic acid (CID 117458909) is 1-(3-bromo-4-hydroxy-5-methylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4-hydroxy-5-methylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4-hydroxy-5-methylphenyl)cyclobutane-1-carboxylic acid is Cc1cc(C2(C(=O)O)CCC2)cc(Br)c1O.
What is the InChIKey of 1-(3-bromo-4-hydroxy-5-methylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is TXOOJXRSLQWDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-7-5-8(6-9(13)10(7)14)12(11(15)16)3-2-4-12/h5-6,14H,2-4H2,1H3,(H,15,16).
What are the key properties of 1-(3-bromo-4-hydroxy-5-methylphenyl)cyclobutane-1-carboxylic acid?
1-(3-bromo-4-hydroxy-5-methylphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 285.14 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-hydroxy-5-methylphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117458909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).