1-(5-bromo-3-ethyl-2-hydroxyphenyl)cyclopropane-1-carboxylic acid

C12H13BrO3 — CID 117458815

IUPAC1-(5-bromo-3-ethyl-2-hydroxyphenyl)cyclopropane-1-carboxylic acid
SMILESCCc1cc(Br)cc(C2(C(=O)O)CC2)c1O
InChIInChI=1S/C12H13BrO3/c1-2-7-5-8(13)6-9(10(7)14)12(3-4-12)11(15)16/h5-6,14H,2-4H2,1H3,(H,15,16)
InChIKeyHKVAFNLXSGMCMS-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.83
Rot. Bonds3

About 1-(5-bromo-3-ethyl-2-hydroxyphenyl)cyclopropane-1-carboxylic acid

1-(5-bromo-3-ethyl-2-hydroxyphenyl)cyclopropane-1-carboxylic acid (PubChem CID 117458815) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 1-(5-bromo-3-ethyl-2-hydroxyphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-3-ethyl-2-hydroxyphenyl)cyclopropane-1-carboxylic acid
PubChem CID117458815
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name1-(5-bromo-3-ethyl-2-hydroxyphenyl)cyclopropane-1-carboxylic acid
SMILESCCc1cc(Br)cc(C2(C(=O)O)CC2)c1O
InChIInChI=1S/C12H13BrO3/c1-2-7-5-8(13)6-9(10(7)14)12(3-4-12)11(15)16/h5-6,14H,2-4H2,1H3,(H,15,16)
InChIKeyHKVAFNLXSGMCMS-UHFFFAOYSA-N
XLogP2.83
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-3-ethyl-2-hydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117454406
2-[1-(1-aminoethyl)cyclopropyl]-4-bromo-6-ethylphenol
CID 117457295
1-(5-bromo-2-ethylphenyl)cyclohexane-1-carboxylic acid
CID 117496068
1-(5-bromo-3-fluoro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117466689
1-(3-bromo-2-hydroxy-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 117458823
1-(5-ethyl-2,4-difluorophenyl)cyclopropane-1-carboxylic acid
CID 117324946
1-(2,5-diethylphenyl)cyclopropane-1-carboxylic acid
CID 117311145
1-(5-fluoro-2-hydroxy-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 117299943
1-[5-bromo-2-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid
CID 117481795
1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]cyclopentane-1-carboxylic acid
CID 117444470
1-(2-amino-5-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 106702453
1-(3,4,5-trifluoro-2-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 84795239

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-ethyl-2-hydroxyphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(5-bromo-3-ethyl-2-hydroxyphenyl)cyclopropane-1-carboxylic acid (CID 117458815) is 1-(5-bromo-3-ethyl-2-hydroxyphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-3-ethyl-2-hydroxyphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(5-bromo-3-ethyl-2-hydroxyphenyl)cyclopropane-1-carboxylic acid is CCc1cc(Br)cc(C2(C(=O)O)CC2)c1O.
What is the InChIKey of 1-(5-bromo-3-ethyl-2-hydroxyphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is HKVAFNLXSGMCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-2-7-5-8(13)6-9(10(7)14)12(3-4-12)11(15)16/h5-6,14H,2-4H2,1H3,(H,15,16).
What are the key properties of 1-(5-bromo-3-ethyl-2-hydroxyphenyl)cyclopropane-1-carboxylic acid?
1-(5-bromo-3-ethyl-2-hydroxyphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 285.14 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-ethyl-2-hydroxyphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117458815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).