1-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridin-2-one

C12H13NO — CID 162436643

IUPAC1-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridin-2-one
SMILESC=C/C=C(\C=C)n1cc(C)ccc1=O
InChIInChI=1S/C12H13NO/c1-4-6-11(5-2)13-9-10(3)7-8-12(13)14/h4-9H,1-2H2,3H3/b11-6+
InChIKeyIBUZVEHONWBTOJ-IZZDOVSWSA-N
MW187.24 g/mol
LogP2.37
Rot. Bonds3

About 1-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridin-2-one

1-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridin-2-one (PubChem CID 162436643) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridin-2-one.

Molecular Properties

Compound Name1-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridin-2-one
PubChem CID162436643
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name1-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridin-2-one
SMILESC=C/C=C(\C=C)n1cc(C)ccc1=O
InChIInChI=1S/C12H13NO/c1-4-6-11(5-2)13-9-10(3)7-8-12(13)14/h4-9H,1-2H2,3H3/b11-6+
InChIKeyIBUZVEHONWBTOJ-IZZDOVSWSA-N
XLogP2.37
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridin-2-one?
The IUPAC name of 1-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridin-2-one (CID 162436643) is 1-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridin-2-one.
What is the SMILES notation for 1-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridin-2-one?
The canonical SMILES for 1-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridin-2-one is C=C/C=C(\C=C)n1cc(C)ccc1=O.
What is the InChIKey of 1-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridin-2-one?
The InChIKey is IBUZVEHONWBTOJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H13NO/c1-4-6-11(5-2)13-9-10(3)7-8-12(13)14/h4-9H,1-2H2,3H3/b11-6+.
What are the key properties of 1-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridin-2-one?
1-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridin-2-one has a molecular weight of 187.24 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridin-2-one is sourced from PubChem (CID 162436643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).