(2E)-2-(ethoxymethylidene)-3-oxopentanenitrile

C8H11NO2 — CID 120999899

IUPAC(2E)-2-(ethoxymethylidene)-3-oxopentanenitrile
SMILESCCO/C=C(\C#N)C(=O)CC
InChIInChI=1S/C8H11NO2/c1-3-8(10)7(5-9)6-11-4-2/h6H,3-4H2,1-2H3/b7-6+
InChIKeyOZJSBBPYURQPQL-VOTSOKGWSA-N
MW153.18 g/mol
LogP1.41
Rot. Bonds4

About (2E)-2-(ethoxymethylidene)-3-oxopentanenitrile

(2E)-2-(ethoxymethylidene)-3-oxopentanenitrile (PubChem CID 120999899) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (2E)-2-(ethoxymethylidene)-3-oxopentanenitrile.

Molecular Properties

Compound Name(2E)-2-(ethoxymethylidene)-3-oxopentanenitrile
PubChem CID120999899
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(2E)-2-(ethoxymethylidene)-3-oxopentanenitrile
SMILESCCO/C=C(\C#N)C(=O)CC
InChIInChI=1S/C8H11NO2/c1-3-8(10)7(5-9)6-11-4-2/h6H,3-4H2,1-2H3/b7-6+
InChIKeyOZJSBBPYURQPQL-VOTSOKGWSA-N
XLogP1.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(ethoxymethylidene)-3-oxopentanenitrile?
The IUPAC name of (2E)-2-(ethoxymethylidene)-3-oxopentanenitrile (CID 120999899) is (2E)-2-(ethoxymethylidene)-3-oxopentanenitrile.
What is the SMILES notation for (2E)-2-(ethoxymethylidene)-3-oxopentanenitrile?
The canonical SMILES for (2E)-2-(ethoxymethylidene)-3-oxopentanenitrile is CCO/C=C(\C#N)C(=O)CC.
What is the InChIKey of (2E)-2-(ethoxymethylidene)-3-oxopentanenitrile?
The InChIKey is OZJSBBPYURQPQL-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H11NO2/c1-3-8(10)7(5-9)6-11-4-2/h6H,3-4H2,1-2H3/b7-6+.
What are the key properties of (2E)-2-(ethoxymethylidene)-3-oxopentanenitrile?
(2E)-2-(ethoxymethylidene)-3-oxopentanenitrile has a molecular weight of 153.18 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(ethoxymethylidene)-3-oxopentanenitrile is sourced from PubChem (CID 120999899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).