2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one

C12H14N2O — CID 145299054

IUPAC2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one
SMILESC=C/C=C(\C=C)Cn1ncc(C)cc1=O
InChIInChI=1S/C12H14N2O/c1-4-6-11(5-2)9-14-12(15)7-10(3)8-13-14/h4-8H,1-2,9H2,3H3/b11-6+
InChIKeyLABJENDISYXFJI-IZZDOVSWSA-N
MW202.26 g/mol
LogP1.85
Rot. Bonds4

About 2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one

2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one (PubChem CID 145299054) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one
PubChem CID145299054
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one
SMILESC=C/C=C(\C=C)Cn1ncc(C)cc1=O
InChIInChI=1S/C12H14N2O/c1-4-6-11(5-2)9-14-12(15)7-10(3)8-13-14/h4-8H,1-2,9H2,3H3/b11-6+
InChIKeyLABJENDISYXFJI-IZZDOVSWSA-N
XLogP1.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.85
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 2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one?
The IUPAC name of 2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one (CID 145299054) is 2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one.
What is the SMILES notation for 2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one?
The canonical SMILES for 2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one is C=C/C=C(\C=C)Cn1ncc(C)cc1=O.
What is the InChIKey of 2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one?
The InChIKey is LABJENDISYXFJI-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H14N2O/c1-4-6-11(5-2)9-14-12(15)7-10(3)8-13-14/h4-8H,1-2,9H2,3H3/b11-6+.
What are the key properties of 2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one?
2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one has a molecular weight of 202.26 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one is sourced from PubChem (CID 145299054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).