(2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid

C10H8BrNO3 — CID 131211264

IUPAC(2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid
SMILESC[C@H](Oc1cc(Br)ccc1C#N)C(=O)O
InChIInChI=1S/C10H8BrNO3/c1-6(10(13)14)15-9-4-8(11)3-2-7(9)5-12/h2-4,6H,1H3,(H,13,14)/t6-/m0/s1
InChIKeyLZQOGAKPPHCYRM-LURJTMIESA-N
MW270.08 g/mol
LogP2.17
Rot. Bonds3

About (2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid

(2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid (PubChem CID 131211264) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is (2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid
PubChem CID131211264
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name(2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid
SMILESC[C@H](Oc1cc(Br)ccc1C#N)C(=O)O
InChIInChI=1S/C10H8BrNO3/c1-6(10(13)14)15-9-4-8(11)3-2-7(9)5-12/h2-4,6H,1H3,(H,13,14)/t6-/m0/s1
InChIKeyLZQOGAKPPHCYRM-LURJTMIESA-N
XLogP2.17
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(4-bromo-2-methylphenoxy)propanoic acid
CID 42316822
2-(5-bromo-2-formylphenoxy)propanoic acid
CID 175669416
2-(4-bromo-2-cyanophenoxy)-N-pentan-3-ylpropanamide
CID 83145925
2-(4-bromo-2-cyanophenoxy)butanoic acid
CID 83145907
methyl 2-(5-bromo-2-cyanophenoxy)acetate
CID 163353823
4-bromo-2-(5-bromo-2-cyanophenoxy)benzoic acid
CID 114907004
2-(4-cyano-3-fluorophenoxy)propanoic acid
CID 22610140
bis((4S)-4-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-oxopentanenitrile);(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanoic acid
CID 167645441
4-bromo-2-(2-propan-2-yloxyethoxy)benzonitrile
CID 114902335
[(3R)-3-(5-bromo-2-cyanophenoxy)-3-phenylpropyl]-methylcarbamic acid
CID 70153210
2-(4-bromo-2-cyanophenyl)sulfanyl-3-methylbutanoic acid
CID 105355293
2-[4-bromo-2-[(E)-2-bromoethenyl]phenoxy]propanoic acid
CID 138686194

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid?
The IUPAC name of (2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid (CID 131211264) is (2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid.
What is the SMILES notation for (2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid?
The canonical SMILES for (2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid is C[C@H](Oc1cc(Br)ccc1C#N)C(=O)O.
What is the InChIKey of (2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid?
The InChIKey is LZQOGAKPPHCYRM-LURJTMIESA-N. The full InChI is InChI=1S/C10H8BrNO3/c1-6(10(13)14)15-9-4-8(11)3-2-7(9)5-12/h2-4,6H,1H3,(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid?
(2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid has a molecular weight of 270.08 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid is sourced from PubChem (CID 131211264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).