2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1H-pyridin-4-one

C12H13NO — CID 143874745

IUPAC2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1H-pyridin-4-one
SMILESC=C/C=C(\C=C)c1cc(=O)cc(C)[nH]1
InChIInChI=1S/C12H13NO/c1-4-6-10(5-2)12-8-11(14)7-9(3)13-12/h4-8H,1-2H2,3H3,(H,13,14)/b10-6+
InChIKeyJKEYVRBSXZRSLK-UXBLZVDNSA-N
MW187.24 g/mol
LogP2.44
Rot. Bonds3

About 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1H-pyridin-4-one

2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1H-pyridin-4-one (PubChem CID 143874745) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1H-pyridin-4-one
PubChem CID143874745
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1H-pyridin-4-one
SMILESC=C/C=C(\C=C)c1cc(=O)cc(C)[nH]1
InChIInChI=1S/C12H13NO/c1-4-6-10(5-2)12-8-11(14)7-9(3)13-12/h4-8H,1-2H2,3H3,(H,13,14)/b10-6+
InChIKeyJKEYVRBSXZRSLK-UXBLZVDNSA-N
XLogP2.44
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1H-pyridin-4-one?
The IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1H-pyridin-4-one (CID 143874745) is 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1H-pyridin-4-one.
What is the SMILES notation for 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1H-pyridin-4-one?
The canonical SMILES for 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1H-pyridin-4-one is C=C/C=C(\C=C)c1cc(=O)cc(C)[nH]1.
What is the InChIKey of 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1H-pyridin-4-one?
The InChIKey is JKEYVRBSXZRSLK-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H13NO/c1-4-6-10(5-2)12-8-11(14)7-9(3)13-12/h4-8H,1-2H2,3H3,(H,13,14)/b10-6+.
What are the key properties of 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1H-pyridin-4-one?
2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1H-pyridin-4-one has a molecular weight of 187.24 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1H-pyridin-4-one is sourced from PubChem (CID 143874745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).