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

C14H20N2O — CID 145299053

IUPACethane;2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one
SMILESC=C/C=C(\C=C)Cn1ncc(C)cc1=O.CC
InChIInChI=1S/C12H14N2O.C2H6/c1-4-6-11(5-2)9-14-12(15)7-10(3)8-13-14;1-2/h4-8H,1-2,9H2,3H3;1-2H3/b11-6+;
InChIKeyPJIVYDKCGAPNGU-ICSBZGNSSA-N
MW232.33 g/mol
LogP2.88
Rot. Bonds4

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

ethane;2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one (PubChem CID 145299053) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is ethane;2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one.

Molecular Properties

Compound Nameethane;2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one
PubChem CID145299053
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Nameethane;2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one
SMILESC=C/C=C(\C=C)Cn1ncc(C)cc1=O.CC
InChIInChI=1S/C12H14N2O.C2H6/c1-4-6-11(5-2)9-14-12(15)7-10(3)8-13-14;1-2/h4-8H,1-2,9H2,3H3;1-2H3/b11-6+;
InChIKeyPJIVYDKCGAPNGU-ICSBZGNSSA-N
XLogP2.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-3-fluoro-2-[(Z)-prop-1-enyl]pent-2-enyl]pyridazin-3-one
CID 143974369
2-(3-Fluoropropyl)-5-methylpyridazin-3-one
CID 126996145
2-(3-Fluorobutyl)-5-methylpyridazin-3-one
CID 131183205
2-methyl-5-vinylpyridazin-3(2H)-one
CID 71418081
2-(2-Methylprop-2-enyl)pyridazin-3-one
CID 89140353
2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4,5-dimethylpyridazin-3-one
CID 118136027
2-Ethyl-5-methyl-2,3-dihydropyridazin-3-one
CID 124252037
5-Methyl-2-(propan-2-yl)-2,3-dihydropyridazin-3-one
CID 125451803
4,5-dichloro-2-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]pyridazin-3-one
CID 126524354
4,5-dimethyl-2-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyridazin-3-one
CID 126547358
4,5-dimethyl-2-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]pyridazin-3-one
CID 126547638
5-Methyl-2-prop-2-enylpyridazin-3-one
CID 130677854

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one?
The IUPAC name of ethane;2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one (CID 145299053) is ethane;2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one.
What is the SMILES notation for ethane;2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one?
The canonical SMILES for ethane;2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one is C=C/C=C(\C=C)Cn1ncc(C)cc1=O.CC.
What is the InChIKey of ethane;2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one?
The InChIKey is PJIVYDKCGAPNGU-ICSBZGNSSA-N. The full InChI is InChI=1S/C12H14N2O.C2H6/c1-4-6-11(5-2)9-14-12(15)7-10(3)8-13-14;1-2/h4-8H,1-2,9H2,3H3;1-2H3/b11-6+;.
What are the key properties of ethane;2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one?
ethane;2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one has a molecular weight of 232.33 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one is sourced from PubChem (CID 145299053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).