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

C12H13BrO2 — CID 116928808

IUPAC1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(Br)cc1CC1(C(=O)O)CC1
InChIInChI=1S/C12H13BrO2/c1-8-2-3-10(13)6-9(8)7-12(4-5-12)11(14)15/h2-3,6H,4-5,7H2,1H3,(H,14,15)
InChIKeyMSUOGFBJWJHOTN-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.16
Rot. Bonds3

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

1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116928808) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is 1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
PubChem CID116928808
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(Br)cc1CC1(C(=O)O)CC1
InChIInChI=1S/C12H13BrO2/c1-8-2-3-10(13)6-9(8)7-12(4-5-12)11(14)15/h2-3,6H,4-5,7H2,1H3,(H,14,15)
InChIKeyMSUOGFBJWJHOTN-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[1-[(5-bromo-2-methylphenyl)methyl]cyclopropyl]ethanone
CID 130609745
1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 66023748
1-[(5-fluoro-2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
CID 105375889
1-[(2,3,4-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116928815
4-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 55178564
4-[(5-bromo-2-methoxyphenyl)methyl]oxane-4-carboxylic acid
CID 62906299
1-[(2,4,5-trimethylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 82295399
1-[(2-chloro-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 106865439
1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65393710
1-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65424139
1-[(5-bromo-N,2-dimethylanilino)methyl]cyclobutane-1-carboxylic acid
CID 115246466
3-[(2,5-dimethylphenyl)methyl]oxolane-3-carboxylic acid
CID 62740971

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid (CID 116928808) is 1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid is Cc1ccc(Br)cc1CC1(C(=O)O)CC1.
What is the InChIKey of 1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is MSUOGFBJWJHOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-8-2-3-10(13)6-9(8)7-12(4-5-12)11(14)15/h2-3,6H,4-5,7H2,1H3,(H,14,15).
What are the key properties of 1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid?
1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 269.14 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116928808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).