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

C13H17N3O2 — CID 138670231

IUPAC1-[(2E,4Z)-5-amino-4-ethanimidoylhexa-2,4-dienoyl]-2,3-dihydropyridin-6-one
SMILES[H]/N=C(C)/C(/C=C/C(=O)N1CCC=CC1=O)=C(/C)N
InChIInChI=1S/C13H17N3O2/c1-9(14)11(10(2)15)6-7-13(18)16-8-4-3-5-12(16)17/h3,5-7,14H,4,8,15H2,1-2H3/b7-6+,11-10-,14-9+
InChIKeyYPDMFVVBRORMBJ-BFODYLJMSA-N
MW247.30 g/mol
LogP1.13
Rot. Bonds3

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

1-[(2E,4Z)-5-amino-4-ethanimidoylhexa-2,4-dienoyl]-2,3-dihydropyridin-6-one (PubChem CID 138670231) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-[(2E,4Z)-5-amino-4-ethanimidoylhexa-2,4-dienoyl]-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name1-[(2E,4Z)-5-amino-4-ethanimidoylhexa-2,4-dienoyl]-2,3-dihydropyridin-6-one
PubChem CID138670231
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-[(2E,4Z)-5-amino-4-ethanimidoylhexa-2,4-dienoyl]-2,3-dihydropyridin-6-one
SMILES[H]/N=C(C)/C(/C=C/C(=O)N1CCC=CC1=O)=C(/C)N
InChIInChI=1S/C13H17N3O2/c1-9(14)11(10(2)15)6-7-13(18)16-8-4-3-5-12(16)17/h3,5-7,14H,4,8,15H2,1-2H3/b7-6+,11-10-,14-9+
InChIKeyYPDMFVVBRORMBJ-BFODYLJMSA-N
XLogP1.13
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.13
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'}

Analyze 1-[(2E,4Z)-5-amino-4-ethanimidoylhexa-2,4-dienoyl]-2,3-dihydropyridin-6-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 1-[(2E,4Z)-5-amino-4-ethanimidoylhexa-2,4-dienoyl]-2,3-dihydropyridin-6-one?
The IUPAC name of 1-[(2E,4Z)-5-amino-4-ethanimidoylhexa-2,4-dienoyl]-2,3-dihydropyridin-6-one (CID 138670231) is 1-[(2E,4Z)-5-amino-4-ethanimidoylhexa-2,4-dienoyl]-2,3-dihydropyridin-6-one.
What is the SMILES notation for 1-[(2E,4Z)-5-amino-4-ethanimidoylhexa-2,4-dienoyl]-2,3-dihydropyridin-6-one?
The canonical SMILES for 1-[(2E,4Z)-5-amino-4-ethanimidoylhexa-2,4-dienoyl]-2,3-dihydropyridin-6-one is [H]/N=C(C)/C(/C=C/C(=O)N1CCC=CC1=O)=C(/C)N.
What is the InChIKey of 1-[(2E,4Z)-5-amino-4-ethanimidoylhexa-2,4-dienoyl]-2,3-dihydropyridin-6-one?
The InChIKey is YPDMFVVBRORMBJ-BFODYLJMSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(14)11(10(2)15)6-7-13(18)16-8-4-3-5-12(16)17/h3,5-7,14H,4,8,15H2,1-2H3/b7-6+,11-10-,14-9+.
What are the key properties of 1-[(2E,4Z)-5-amino-4-ethanimidoylhexa-2,4-dienoyl]-2,3-dihydropyridin-6-one?
1-[(2E,4Z)-5-amino-4-ethanimidoylhexa-2,4-dienoyl]-2,3-dihydropyridin-6-one has a molecular weight of 247.30 g/mol, XLogP of 1.13, 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-ethanimidoylhexa-2,4-dienoyl]-2,3-dihydropyridin-6-one is sourced from PubChem (CID 138670231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).