ethyl 2-(cyanomethylidene)pent-4-enoate

C9H11NO2 — CID 87123022

IUPACethyl 2-(cyanomethylidene)pent-4-enoate
SMILESC=CCC(=CC#N)C(=O)OCC
InChIInChI=1S/C9H11NO2/c1-3-5-8(6-7-10)9(11)12-4-2/h3,6H,1,4-5H2,2H3
InChIKeyYQNBTKINDFARKE-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.58
Rot. Bonds4

About ethyl 2-(cyanomethylidene)pent-4-enoate

ethyl 2-(cyanomethylidene)pent-4-enoate (PubChem CID 87123022) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is ethyl 2-(cyanomethylidene)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(cyanomethylidene)pent-4-enoate
PubChem CID87123022
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Nameethyl 2-(cyanomethylidene)pent-4-enoate
SMILESC=CCC(=CC#N)C(=O)OCC
InChIInChI=1S/C9H11NO2/c1-3-5-8(6-7-10)9(11)12-4-2/h3,6H,1,4-5H2,2H3
InChIKeyYQNBTKINDFARKE-UHFFFAOYSA-N
XLogP1.58
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.58
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyanomethylidene)pent-4-enoate?
The IUPAC name of ethyl 2-(cyanomethylidene)pent-4-enoate (CID 87123022) is ethyl 2-(cyanomethylidene)pent-4-enoate.
What is the SMILES notation for ethyl 2-(cyanomethylidene)pent-4-enoate?
The canonical SMILES for ethyl 2-(cyanomethylidene)pent-4-enoate is C=CCC(=CC#N)C(=O)OCC.
What is the InChIKey of ethyl 2-(cyanomethylidene)pent-4-enoate?
The InChIKey is YQNBTKINDFARKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-3-5-8(6-7-10)9(11)12-4-2/h3,6H,1,4-5H2,2H3.
What are the key properties of ethyl 2-(cyanomethylidene)pent-4-enoate?
ethyl 2-(cyanomethylidene)pent-4-enoate has a molecular weight of 165.19 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyanomethylidene)pent-4-enoate is sourced from PubChem (CID 87123022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).