2-acetamido-3-(5-chloro-2-cyanophenoxy)propanoic acid

C12H11ClN2O4 — CID 113277242

IUPAC2-acetamido-3-(5-chloro-2-cyanophenoxy)propanoic acid
SMILESCC(=O)NC(COc1cc(Cl)ccc1C#N)C(=O)O
InChIInChI=1S/C12H11ClN2O4/c1-7(16)15-10(12(17)18)6-19-11-4-9(13)3-2-8(11)5-14/h2-4,10H,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyIPOBMLKSEBNKGH-UHFFFAOYSA-N
MW282.68 g/mol
LogP1.18
Rot. Bonds5

About 2-acetamido-3-(5-chloro-2-cyanophenoxy)propanoic acid

2-acetamido-3-(5-chloro-2-cyanophenoxy)propanoic acid (PubChem CID 113277242) has the molecular formula C12H11ClN2O4 and a molecular weight of 282.68 g/mol. Its IUPAC name is 2-acetamido-3-(5-chloro-2-cyanophenoxy)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(5-chloro-2-cyanophenoxy)propanoic acid
PubChem CID113277242
Molecular FormulaC12H11ClN2O4
Molecular Weight282.68 g/mol
Exact Mass282.04
IUPAC Name2-acetamido-3-(5-chloro-2-cyanophenoxy)propanoic acid
SMILESCC(=O)NC(COc1cc(Cl)ccc1C#N)C(=O)O
InChIInChI=1S/C12H11ClN2O4/c1-7(16)15-10(12(17)18)6-19-11-4-9(13)3-2-8(11)5-14/h2-4,10H,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyIPOBMLKSEBNKGH-UHFFFAOYSA-N
XLogP1.18
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-(2-bromo-4-chlorophenoxy)propanoic acid
CID 65441782
(2R)-2-acetamido-3-(5-chloro-2-cyanophenyl)sulfanylpropanoic acid
CID 107775382
2-acetamido-3-(4-chloro-2-cyanophenyl)sulfanylpropanoic acid
CID 107768563
2-acetamido-3-(2-chloro-5-fluorophenoxy)propanoic acid
CID 114264196
2-acetamido-3-(2-chlorophenoxy)propanoic acid
CID 65443959
4-chloro-2-(3-methyl-2-oxopentoxy)benzonitrile
CID 114323732
2-acetamido-3-(3-chloro-4-fluorophenoxy)propanoic acid
CID 65443573
N-butan-2-yl-2-(5-chloro-2-cyanophenoxy)acetamide
CID 80708257
N-tert-butyl-2-(5-chloro-2-cyanophenoxy)acetamide
CID 80708020
4-chloro-2-ethoxybenzonitrile
CID 22721189
2-acetamido-3-(2-methoxyphenoxy)propanoic acid
CID 65443160
2-(5-chloro-2-cyanophenoxy)-N-methylpropanamide
CID 114322693

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(5-chloro-2-cyanophenoxy)propanoic acid?
The IUPAC name of 2-acetamido-3-(5-chloro-2-cyanophenoxy)propanoic acid (CID 113277242) is 2-acetamido-3-(5-chloro-2-cyanophenoxy)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(5-chloro-2-cyanophenoxy)propanoic acid?
The canonical SMILES for 2-acetamido-3-(5-chloro-2-cyanophenoxy)propanoic acid is CC(=O)NC(COc1cc(Cl)ccc1C#N)C(=O)O.
What is the InChIKey of 2-acetamido-3-(5-chloro-2-cyanophenoxy)propanoic acid?
The InChIKey is IPOBMLKSEBNKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4/c1-7(16)15-10(12(17)18)6-19-11-4-9(13)3-2-8(11)5-14/h2-4,10H,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-acetamido-3-(5-chloro-2-cyanophenoxy)propanoic acid?
2-acetamido-3-(5-chloro-2-cyanophenoxy)propanoic acid has a molecular weight of 282.68 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(5-chloro-2-cyanophenoxy)propanoic acid is sourced from PubChem (CID 113277242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).