1-[(2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoyl]-2,3-dihydropyridin-6-one

C11H13N3O2 — CID 138668866

IUPAC1-[(2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoyl]-2,3-dihydropyridin-6-one
SMILES[H]/N=C/C(=C\N)/C=C/C(=O)N1CCC=CC1=O
InChIInChI=1S/C11H13N3O2/c12-7-9(8-13)4-5-11(16)14-6-2-1-3-10(14)15/h1,3-5,7-8,12H,2,6,13H2/b5-4+,9-8-,12-7+
InChIKeyROLUENCXRCSELD-KOFJUIKUSA-N
MW219.24 g/mol
LogP0.35
Rot. Bonds3

About 1-[(2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoyl]-2,3-dihydropyridin-6-one

1-[(2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoyl]-2,3-dihydropyridin-6-one (PubChem CID 138668866) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-[(2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoyl]-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name1-[(2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoyl]-2,3-dihydropyridin-6-one
PubChem CID138668866
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name1-[(2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoyl]-2,3-dihydropyridin-6-one
SMILES[H]/N=C/C(=C\N)/C=C/C(=O)N1CCC=CC1=O
InChIInChI=1S/C11H13N3O2/c12-7-9(8-13)4-5-11(16)14-6-2-1-3-10(14)15/h1,3-5,7-8,12H,2,6,13H2/b5-4+,9-8-,12-7+
InChIKeyROLUENCXRCSELD-KOFJUIKUSA-N
XLogP0.35
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[(2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoyl]-2,3-dihydropyridin-6-one?
The IUPAC name of 1-[(2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoyl]-2,3-dihydropyridin-6-one (CID 138668866) is 1-[(2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoyl]-2,3-dihydropyridin-6-one.
What is the SMILES notation for 1-[(2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoyl]-2,3-dihydropyridin-6-one?
The canonical SMILES for 1-[(2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoyl]-2,3-dihydropyridin-6-one is [H]/N=C/C(=C\N)/C=C/C(=O)N1CCC=CC1=O.
What is the InChIKey of 1-[(2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoyl]-2,3-dihydropyridin-6-one?
The InChIKey is ROLUENCXRCSELD-KOFJUIKUSA-N. The full InChI is InChI=1S/C11H13N3O2/c12-7-9(8-13)4-5-11(16)14-6-2-1-3-10(14)15/h1,3-5,7-8,12H,2,6,13H2/b5-4+,9-8-,12-7+.
What are the key properties of 1-[(2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoyl]-2,3-dihydropyridin-6-one?
1-[(2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoyl]-2,3-dihydropyridin-6-one has a molecular weight of 219.24 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoyl]-2,3-dihydropyridin-6-one is sourced from PubChem (CID 138668866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).