3-ethenyliminopent-4-en-2-one

C7H9NO — CID 139292734

IUPAC3-ethenyliminopent-4-en-2-one
SMILESC=C/N=C(\C=C)C(C)=O
InChIInChI=1S/C7H9NO/c1-4-7(6(3)9)8-5-2/h4-5H,1-2H2,3H3/b8-7+
InChIKeyAQFNWXXIJUXLNA-BQYQJAHWSA-N
MW123.15 g/mol
LogP1.35
Rot. Bonds3

About 3-ethenyliminopent-4-en-2-one

3-ethenyliminopent-4-en-2-one (PubChem CID 139292734) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 3-ethenyliminopent-4-en-2-one.

Molecular Properties

Compound Name3-ethenyliminopent-4-en-2-one
PubChem CID139292734
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name3-ethenyliminopent-4-en-2-one
SMILESC=C/N=C(\C=C)C(C)=O
InChIInChI=1S/C7H9NO/c1-4-7(6(3)9)8-5-2/h4-5H,1-2H2,3H3/b8-7+
InChIKeyAQFNWXXIJUXLNA-BQYQJAHWSA-N
XLogP1.35
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-ethenyliminopent-4-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethenyliminopent-4-en-2-one?
The IUPAC name of 3-ethenyliminopent-4-en-2-one (CID 139292734) is 3-ethenyliminopent-4-en-2-one.
What is the SMILES notation for 3-ethenyliminopent-4-en-2-one?
The canonical SMILES for 3-ethenyliminopent-4-en-2-one is C=C/N=C(\C=C)C(C)=O.
What is the InChIKey of 3-ethenyliminopent-4-en-2-one?
The InChIKey is AQFNWXXIJUXLNA-BQYQJAHWSA-N. The full InChI is InChI=1S/C7H9NO/c1-4-7(6(3)9)8-5-2/h4-5H,1-2H2,3H3/b8-7+.
What are the key properties of 3-ethenyliminopent-4-en-2-one?
3-ethenyliminopent-4-en-2-one has a molecular weight of 123.15 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyliminopent-4-en-2-one is sourced from PubChem (CID 139292734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).