(4E)-4-ethenyl-6-iminohexa-1,4-dien-3-one

C8H9NO — CID 89171237

IUPAC(4E)-4-ethenyl-6-iminohexa-1,4-dien-3-one
SMILES[H]/N=C/C=C(\C=C)C(=O)C=C
InChIInChI=1S/C8H9NO/c1-3-7(5-6-9)8(10)4-2/h3-6,9H,1-2H2/b7-5+,9-6+
InChIKeyDNJUKJAVNMTSGD-PDTNFJSOSA-N
MW135.17 g/mol
LogP1.50
Rot. Bonds4

About (4E)-4-ethenyl-6-iminohexa-1,4-dien-3-one

(4E)-4-ethenyl-6-iminohexa-1,4-dien-3-one (PubChem CID 89171237) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is (4E)-4-ethenyl-6-iminohexa-1,4-dien-3-one.

Molecular Properties

Compound Name(4E)-4-ethenyl-6-iminohexa-1,4-dien-3-one
PubChem CID89171237
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name(4E)-4-ethenyl-6-iminohexa-1,4-dien-3-one
SMILES[H]/N=C/C=C(\C=C)C(=O)C=C
InChIInChI=1S/C8H9NO/c1-3-7(5-6-9)8(10)4-2/h3-6,9H,1-2H2/b7-5+,9-6+
InChIKeyDNJUKJAVNMTSGD-PDTNFJSOSA-N
XLogP1.50
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (4E)-4-ethenyl-6-iminohexa-1,4-dien-3-one?
The IUPAC name of (4E)-4-ethenyl-6-iminohexa-1,4-dien-3-one (CID 89171237) is (4E)-4-ethenyl-6-iminohexa-1,4-dien-3-one.
What is the SMILES notation for (4E)-4-ethenyl-6-iminohexa-1,4-dien-3-one?
The canonical SMILES for (4E)-4-ethenyl-6-iminohexa-1,4-dien-3-one is [H]/N=C/C=C(\C=C)C(=O)C=C.
What is the InChIKey of (4E)-4-ethenyl-6-iminohexa-1,4-dien-3-one?
The InChIKey is DNJUKJAVNMTSGD-PDTNFJSOSA-N. The full InChI is InChI=1S/C8H9NO/c1-3-7(5-6-9)8(10)4-2/h3-6,9H,1-2H2/b7-5+,9-6+.
What are the key properties of (4E)-4-ethenyl-6-iminohexa-1,4-dien-3-one?
(4E)-4-ethenyl-6-iminohexa-1,4-dien-3-one has a molecular weight of 135.17 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-ethenyl-6-iminohexa-1,4-dien-3-one is sourced from PubChem (CID 89171237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).