5,6-bis(ethenyl)-3-iminoocta-1,5,7-trien-4-one

C12H13NO — CID 146326376

IUPAC5,6-bis(ethenyl)-3-iminoocta-1,5,7-trien-4-one
SMILES[H]/N=C(\C=C)C(=O)C(C=C)=C(C=C)C=C
InChIInChI=1S/C12H13NO/c1-5-9(6-2)10(7-3)12(14)11(13)8-4/h5-8,13H,1-4H2/b13-11+
InChIKeyCVLJHJZAVXHMLA-ACCUITESSA-N
MW187.24 g/mol
LogP2.62
Rot. Bonds6

About 5,6-bis(ethenyl)-3-iminoocta-1,5,7-trien-4-one

5,6-bis(ethenyl)-3-iminoocta-1,5,7-trien-4-one (PubChem CID 146326376) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 5,6-bis(ethenyl)-3-iminoocta-1,5,7-trien-4-one.

Molecular Properties

Compound Name5,6-bis(ethenyl)-3-iminoocta-1,5,7-trien-4-one
PubChem CID146326376
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name5,6-bis(ethenyl)-3-iminoocta-1,5,7-trien-4-one
SMILES[H]/N=C(\C=C)C(=O)C(C=C)=C(C=C)C=C
InChIInChI=1S/C12H13NO/c1-5-9(6-2)10(7-3)12(14)11(13)8-4/h5-8,13H,1-4H2/b13-11+
InChIKeyCVLJHJZAVXHMLA-ACCUITESSA-N
XLogP2.62
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.62
H-Bond Donors ≤ 51
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'}, {'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 5,6-bis(ethenyl)-3-iminoocta-1,5,7-trien-4-one?
The IUPAC name of 5,6-bis(ethenyl)-3-iminoocta-1,5,7-trien-4-one (CID 146326376) is 5,6-bis(ethenyl)-3-iminoocta-1,5,7-trien-4-one.
What is the SMILES notation for 5,6-bis(ethenyl)-3-iminoocta-1,5,7-trien-4-one?
The canonical SMILES for 5,6-bis(ethenyl)-3-iminoocta-1,5,7-trien-4-one is [H]/N=C(\C=C)C(=O)C(C=C)=C(C=C)C=C.
What is the InChIKey of 5,6-bis(ethenyl)-3-iminoocta-1,5,7-trien-4-one?
The InChIKey is CVLJHJZAVXHMLA-ACCUITESSA-N. The full InChI is InChI=1S/C12H13NO/c1-5-9(6-2)10(7-3)12(14)11(13)8-4/h5-8,13H,1-4H2/b13-11+.
What are the key properties of 5,6-bis(ethenyl)-3-iminoocta-1,5,7-trien-4-one?
5,6-bis(ethenyl)-3-iminoocta-1,5,7-trien-4-one has a molecular weight of 187.24 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(ethenyl)-3-iminoocta-1,5,7-trien-4-one is sourced from PubChem (CID 146326376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).