3-(2-bromo-6-chlorophenyl)-3-cyclopropylpropanoic acid

C12H12BrClO2 — CID 117488697

IUPAC3-(2-bromo-6-chlorophenyl)-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1c(Cl)cccc1Br)C1CC1
InChIInChI=1S/C12H12BrClO2/c13-9-2-1-3-10(14)12(9)8(6-11(15)16)7-4-5-7/h1-3,7-8H,4-6H2,(H,15,16)
InChIKeyYXBNLHWIKYJAKA-UHFFFAOYSA-N
MW303.58 g/mol
LogP4.07
Rot. Bonds4

About 3-(2-bromo-6-chlorophenyl)-3-cyclopropylpropanoic acid

3-(2-bromo-6-chlorophenyl)-3-cyclopropylpropanoic acid (PubChem CID 117488697) has the molecular formula C12H12BrClO2 and a molecular weight of 303.58 g/mol. Its IUPAC name is 3-(2-bromo-6-chlorophenyl)-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-(2-bromo-6-chlorophenyl)-3-cyclopropylpropanoic acid
PubChem CID117488697
Molecular FormulaC12H12BrClO2
Molecular Weight303.58 g/mol
Exact Mass301.97
IUPAC Name3-(2-bromo-6-chlorophenyl)-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1c(Cl)cccc1Br)C1CC1
InChIInChI=1S/C12H12BrClO2/c13-9-2-1-3-10(14)12(9)8(6-11(15)16)7-4-5-7/h1-3,7-8H,4-6H2,(H,15,16)
InChIKeyYXBNLHWIKYJAKA-UHFFFAOYSA-N
XLogP4.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.58
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-chloro-6-fluorophenyl)-3-cyclopropylpropanoic acid
CID 117358615
3-(6-bromo-2,3-dihydroxyphenyl)-3-cyclopropylpropanoic acid
CID 117484779
3-(6-chloro-2-methoxy-3-methylphenyl)-3-cyclopropylpropanoic acid
CID 117425288
3-(2-chlorophenyl)-3-cyclohexylpropanoic acid
CID 82092094
3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-cyclopropylpropanoic acid
CID 117479334
3-(3-chloro-2-methoxy-6-methylphenyl)-3-cyclopropylpropanoic acid
CID 117425303
3-(3-chloro-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid
CID 117443249
3-(3-chloro-2,6-difluoro-5-methylphenyl)-3-cyclopropylpropanoic acid
CID 117439156
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648
(2-bromo-6-chlorophenyl)-cyclobutylmethanamine
CID 130166021
(3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride
CID 142599841
(3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)propanoic acid
CID 124582441

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-chlorophenyl)-3-cyclopropylpropanoic acid?
The IUPAC name of 3-(2-bromo-6-chlorophenyl)-3-cyclopropylpropanoic acid (CID 117488697) is 3-(2-bromo-6-chlorophenyl)-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-(2-bromo-6-chlorophenyl)-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-(2-bromo-6-chlorophenyl)-3-cyclopropylpropanoic acid is O=C(O)CC(c1c(Cl)cccc1Br)C1CC1.
What is the InChIKey of 3-(2-bromo-6-chlorophenyl)-3-cyclopropylpropanoic acid?
The InChIKey is YXBNLHWIKYJAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClO2/c13-9-2-1-3-10(14)12(9)8(6-11(15)16)7-4-5-7/h1-3,7-8H,4-6H2,(H,15,16).
What are the key properties of 3-(2-bromo-6-chlorophenyl)-3-cyclopropylpropanoic acid?
3-(2-bromo-6-chlorophenyl)-3-cyclopropylpropanoic acid has a molecular weight of 303.58 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-chlorophenyl)-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117488697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).