2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid

C12H13BrO4 — CID 59837550

IUPAC2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
SMILESCOc1ccc(Br)c(C2CC2(CO)C(=O)O)c1
InChIInChI=1S/C12H13BrO4/c1-17-7-2-3-10(13)8(4-7)9-5-12(9,6-14)11(15)16/h2-4,9,14H,5-6H2,1H3,(H,15,16)
InChIKeyQWTZZAXPBKTYBQ-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.01
Rot. Bonds4

About 2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid

2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid (PubChem CID 59837550) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
PubChem CID59837550
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
SMILESCOc1ccc(Br)c(C2CC2(CO)C(=O)O)c1
InChIInChI=1S/C12H13BrO4/c1-17-7-2-3-10(13)8(4-7)9-5-12(9,6-14)11(15)16/h2-4,9,14H,5-6H2,1H3,(H,15,16)
InChIKeyQWTZZAXPBKTYBQ-UHFFFAOYSA-N
XLogP2.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylate;[(1R)-1-phenylethyl]azanium
CID 140673735
trans-(1S,2S)-2-(2-bromo-5-methoxyphenyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid
CID 124562456
1-bromo-2-[(1R)-2,2-diethylcyclopropyl]-4-methoxybenzene
CID 58558467
3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid
CID 114533873
3-(2-bromo-5-methoxyphenyl)oxetane
CID 172992069
2-(2-bromo-5-methoxyphenyl)-2-cyclopropylacetic acid
CID 175669181
(2S)-2-(2-bromo-5-methoxyphenyl)-2-hydroxyacetic acid
CID 131437530
2-(2-bromo-5-methoxyphenyl)-2-hydroxyacetic acid
CID 69148385
2-(2-bromo-5-methoxyphenyl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 110008417
CID 89180148
CID 89180148
2-(2-bromo-5-methoxyphenyl)-1-(1-hydroxycyclohexyl)ethanone
CID 103449739
1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65323136

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid (CID 59837550) is 2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid is COc1ccc(Br)c(C2CC2(CO)C(=O)O)c1.
What is the InChIKey of 2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid?
The InChIKey is QWTZZAXPBKTYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-17-7-2-3-10(13)8(4-7)9-5-12(9,6-14)11(15)16/h2-4,9,14H,5-6H2,1H3,(H,15,16).
What are the key properties of 2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid?
2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid has a molecular weight of 301.14 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59837550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).