4,5-dimethyl-2-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyridazin-3-one

C13H16N2O — CID 126547358

IUPAC4,5-dimethyl-2-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyridazin-3-one
SMILESC=C/C(=C\C(=C)C)n1ncc(C)c(C)c1=O
InChIInChI=1S/C13H16N2O/c1-6-12(7-9(2)3)15-13(16)11(5)10(4)8-14-15/h6-8H,1-2H2,3-5H3/b12-7+
InChIKeyWZXLWJIQXPXREJ-KPKJPENVSA-N
MW216.28 g/mol
LogP2.46
Rot. Bonds3

About 4,5-dimethyl-2-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyridazin-3-one

4,5-dimethyl-2-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyridazin-3-one (PubChem CID 126547358) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dimethyl-2-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyridazin-3-one
PubChem CID126547358
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4,5-dimethyl-2-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyridazin-3-one
SMILESC=C/C(=C\C(=C)C)n1ncc(C)c(C)c1=O
InChIInChI=1S/C13H16N2O/c1-6-12(7-9(2)3)15-13(16)11(5)10(4)8-14-15/h6-8H,1-2H2,3-5H3/b12-7+
InChIKeyWZXLWJIQXPXREJ-KPKJPENVSA-N
XLogP2.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyridazin-3-one?
The IUPAC name of 4,5-dimethyl-2-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyridazin-3-one (CID 126547358) is 4,5-dimethyl-2-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyridazin-3-one.
What is the SMILES notation for 4,5-dimethyl-2-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyridazin-3-one?
The canonical SMILES for 4,5-dimethyl-2-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyridazin-3-one is C=C/C(=C\C(=C)C)n1ncc(C)c(C)c1=O.
What is the InChIKey of 4,5-dimethyl-2-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyridazin-3-one?
The InChIKey is WZXLWJIQXPXREJ-KPKJPENVSA-N. The full InChI is InChI=1S/C13H16N2O/c1-6-12(7-9(2)3)15-13(16)11(5)10(4)8-14-15/h6-8H,1-2H2,3-5H3/b12-7+.
What are the key properties of 4,5-dimethyl-2-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyridazin-3-one?
4,5-dimethyl-2-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyridazin-3-one has a molecular weight of 216.28 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyridazin-3-one is sourced from PubChem (CID 126547358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).