4-(3-cyanophenoxy)but-2-enoic acid

C11H9NO3 — CID 76940598

IUPAC4-(3-cyanophenoxy)but-2-enoic acid
SMILESN#Cc1cccc(OCC=CC(=O)O)c1
InChIInChI=1S/C11H9NO3/c12-8-9-3-1-4-10(7-9)15-6-2-5-11(13)14/h1-5,7H,6H2,(H,13,14)
InChIKeyADMDDHCAEOLIHH-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.58
Rot. Bonds4

About 4-(3-cyanophenoxy)but-2-enoic acid

4-(3-cyanophenoxy)but-2-enoic acid (PubChem CID 76940598) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 4-(3-cyanophenoxy)but-2-enoic acid.

Molecular Properties

Compound Name4-(3-cyanophenoxy)but-2-enoic acid
PubChem CID76940598
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name4-(3-cyanophenoxy)but-2-enoic acid
SMILESN#Cc1cccc(OCC=CC(=O)O)c1
InChIInChI=1S/C11H9NO3/c12-8-9-3-1-4-10(7-9)15-6-2-5-11(13)14/h1-5,7H,6H2,(H,13,14)
InChIKeyADMDDHCAEOLIHH-UHFFFAOYSA-N
XLogP1.58
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(3-ethoxyphenoxy)but-2-enoic acid
CID 62341931
(E)-4-(3-fluorophenoxy)but-2-enoic acid
CID 62342887
(E)-3-[6-(3-cyanophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 80633791
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
3-(2-oxopentoxy)benzonitrile
CID 62044494
3-(5-oxohexoxy)benzonitrile
CID 62030651
3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]benzonitrile
CID 9112805
ethane;3-(4-methyl-3-oxo-2-propan-2-ylpentoxy)benzonitrile
CID 178167745
2-[2-(3-cyanophenoxy)ethoxy]benzoic acid
CID 43532247
5-[(3-cyanophenoxy)methyl]-1,2-oxazole-4-carboxylic acid
CID 112753406
N-benzyl-2-(3-cyanophenoxy)acetamide
CID 2591402
2-(3-cyanophenoxy)-N-prop-2-enylacetamide
CID 24699881

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanophenoxy)but-2-enoic acid?
The IUPAC name of 4-(3-cyanophenoxy)but-2-enoic acid (CID 76940598) is 4-(3-cyanophenoxy)but-2-enoic acid.
What is the SMILES notation for 4-(3-cyanophenoxy)but-2-enoic acid?
The canonical SMILES for 4-(3-cyanophenoxy)but-2-enoic acid is N#Cc1cccc(OCC=CC(=O)O)c1.
What is the InChIKey of 4-(3-cyanophenoxy)but-2-enoic acid?
The InChIKey is ADMDDHCAEOLIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c12-8-9-3-1-4-10(7-9)15-6-2-5-11(13)14/h1-5,7H,6H2,(H,13,14).
What are the key properties of 4-(3-cyanophenoxy)but-2-enoic acid?
4-(3-cyanophenoxy)but-2-enoic acid has a molecular weight of 203.20 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanophenoxy)but-2-enoic acid is sourced from PubChem (CID 76940598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).