2-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid

C12H13BrO2 — CID 116927077

IUPAC2-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(Br)cc1CC1CC1C(=O)O
InChIInChI=1S/C12H13BrO2/c1-7-2-3-10(13)5-8(7)4-9-6-11(9)12(14)15/h2-3,5,9,11H,4,6H2,1H3,(H,14,15)
InChIKeyWGWJGSXOHODLBG-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.02
Rot. Bonds3

About 2-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid

2-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116927077) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is 2-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
PubChem CID116927077
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name2-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(Br)cc1CC1CC1C(=O)O
InChIInChI=1S/C12H13BrO2/c1-7-2-3-10(13)5-8(7)4-9-6-11(9)12(14)15/h2-3,5,9,11H,4,6H2,1H3,(H,14,15)
InChIKeyWGWJGSXOHODLBG-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

trans-(1R,2R)-2-[(4-bromophenyl)methyl]cyclopropane-1-carboxylic acid
CID 99939597
2-(5-bromo-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 116962934
2-[2-(2,5-dimethylphenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83928194
1-(5-bromo-2-methylphenyl)-3-chloropropan-2-one
CID 130766659
2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 81021387
2-[2-(5-bromo-2-propoxyphenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83934033
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116927037
4-bromo-2-(cyclohexylmethyl)-1-methylbenzene
CID 126628314
1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116928808
2-[(2,4-difluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 102568503
2-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81021177
cis-(1R,2S)-2-benzylcyclopropane-1-carboxylic acid
CID 10487497

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid (CID 116927077) is 2-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid is Cc1ccc(Br)cc1CC1CC1C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is WGWJGSXOHODLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-7-2-3-10(13)5-8(7)4-9-6-11(9)12(14)15/h2-3,5,9,11H,4,6H2,1H3,(H,14,15).
What are the key properties of 2-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid?
2-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 269.14 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116927077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).