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

C14H18N2O — CID 126547638

IUPAC4,5-dimethyl-2-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]pyridazin-3-one
SMILESC=C/C(=C\C(C)=C/C)n1ncc(C)c(C)c1=O
InChIInChI=1S/C14H18N2O/c1-6-10(3)8-13(7-2)16-14(17)12(5)11(4)9-15-16/h6-9H,2H2,1,3-5H3/b10-6-,13-8+
InChIKeyXZOXGNWRGGTBSA-QLRWNBFXSA-N
MW230.31 g/mol
LogP2.85
Rot. Bonds3

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

4,5-dimethyl-2-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]pyridazin-3-one (PubChem CID 126547638) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dimethyl-2-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]pyridazin-3-one
PubChem CID126547638
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name4,5-dimethyl-2-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]pyridazin-3-one
SMILESC=C/C(=C\C(C)=C/C)n1ncc(C)c(C)c1=O
InChIInChI=1S/C14H18N2O/c1-6-10(3)8-13(7-2)16-14(17)12(5)11(4)9-15-16/h6-9H,2H2,1,3-5H3/b10-6-,13-8+
InChIKeyXZOXGNWRGGTBSA-QLRWNBFXSA-N
XLogP2.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.85
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,5Z)-5-methylhepta-1,3,5-trien-3-yl]pyridazin-3-one?
The IUPAC name of 4,5-dimethyl-2-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]pyridazin-3-one (CID 126547638) is 4,5-dimethyl-2-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]pyridazin-3-one.
What is the SMILES notation for 4,5-dimethyl-2-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]pyridazin-3-one?
The canonical SMILES for 4,5-dimethyl-2-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]pyridazin-3-one is C=C/C(=C\C(C)=C/C)n1ncc(C)c(C)c1=O.
What is the InChIKey of 4,5-dimethyl-2-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]pyridazin-3-one?
The InChIKey is XZOXGNWRGGTBSA-QLRWNBFXSA-N. The full InChI is InChI=1S/C14H18N2O/c1-6-10(3)8-13(7-2)16-14(17)12(5)11(4)9-15-16/h6-9H,2H2,1,3-5H3/b10-6-,13-8+.
What are the key properties of 4,5-dimethyl-2-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]pyridazin-3-one?
4,5-dimethyl-2-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]pyridazin-3-one has a molecular weight of 230.31 g/mol, XLogP of 2.85, 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,5Z)-5-methylhepta-1,3,5-trien-3-yl]pyridazin-3-one is sourced from PubChem (CID 126547638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).