3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one

C₁₂H₁₄N₂O — CID 129100499

About 3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one

3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one (PubChem CID 129100499) has the molecular formula C₁₂H₁₄N₂O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one
• PubChem CID: 129100499
• Molecular Formula: C₁₂H₁₄N₂O
• Molecular Weight: 202.26 g/mol
• Exact Mass: 202.11
• IUPAC Name: 3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one
• SMILES: C=C/C=C(\C=C/C)c1c[nH]c(=O)c(N)c1
• InChI: InChI=1S/C12H14N2O/c1-3-5-9(6-4-2)10-7-11(13)12(15)14-8-10/h3-8H,1,13H2,2H3,(H,14,15)/b6-4-,9-5+
• InChIKey: LDTOSCHONCOJHP-QUNSIMLLSA-N
• XLogP: 2.10
• TPSA: 58.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	202.26
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one?

The IUPAC name of 3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one (CID 129100499) is 3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one.

What is the SMILES notation for 3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one?

The canonical SMILES for 3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one is C=C/C=C(\C=C/C)c1c[nH]c(=O)c(N)c1.

What is the InChIKey of 3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one?

The InChIKey is LDTOSCHONCOJHP-QUNSIMLLSA-N. The full InChI is InChI=1S/C12H14N2O/c1-3-5-9(6-4-2)10-7-11(13)12(15)14-8-10/h3-8H,1,13H2,2H3,(H,14,15)/b6-4-,9-5+.

What are the key properties of 3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one?

3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one has a molecular weight of 202.26 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 129100499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129100499 — identifiers, structure, computed properties (public domain)

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