prop-2-enyl 2-cyanohexa-2,4-dienoate

C10H11NO2 — CID 86166593

IUPACprop-2-enyl 2-cyanohexa-2,4-dienoate
SMILESC=CCOC(=O)C(C#N)=CC=CC
InChIInChI=1S/C10H11NO2/c1-3-5-6-9(8-11)10(12)13-7-4-2/h3-6H,2,7H2,1H3
InChIKeyXHERNGRKWUVESC-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.74
Rot. Bonds4

About prop-2-enyl 2-cyanohexa-2,4-dienoate

prop-2-enyl 2-cyanohexa-2,4-dienoate (PubChem CID 86166593) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is prop-2-enyl 2-cyanohexa-2,4-dienoate.

Molecular Properties

Compound Nameprop-2-enyl 2-cyanohexa-2,4-dienoate
PubChem CID86166593
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Nameprop-2-enyl 2-cyanohexa-2,4-dienoate
SMILESC=CCOC(=O)C(C#N)=CC=CC
InChIInChI=1S/C10H11NO2/c1-3-5-6-9(8-11)10(12)13-7-4-2/h3-6H,2,7H2,1H3
InChIKeyXHERNGRKWUVESC-UHFFFAOYSA-N
XLogP1.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-cyanohexa-2,4-dienoate?
The IUPAC name of prop-2-enyl 2-cyanohexa-2,4-dienoate (CID 86166593) is prop-2-enyl 2-cyanohexa-2,4-dienoate.
What is the SMILES notation for prop-2-enyl 2-cyanohexa-2,4-dienoate?
The canonical SMILES for prop-2-enyl 2-cyanohexa-2,4-dienoate is C=CCOC(=O)C(C#N)=CC=CC.
What is the InChIKey of prop-2-enyl 2-cyanohexa-2,4-dienoate?
The InChIKey is XHERNGRKWUVESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-3-5-6-9(8-11)10(12)13-7-4-2/h3-6H,2,7H2,1H3.
What are the key properties of prop-2-enyl 2-cyanohexa-2,4-dienoate?
prop-2-enyl 2-cyanohexa-2,4-dienoate has a molecular weight of 177.20 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-cyanohexa-2,4-dienoate is sourced from PubChem (CID 86166593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).