3-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C14H20N2O — CID 142842094

IUPAC3-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESC=C/C(C)=C\C=C(/C)CC1=NNC(=O)CC1C
InChIInChI=1S/C14H20N2O/c1-5-10(2)6-7-11(3)8-13-12(4)9-14(17)16-15-13/h5-7,12H,1,8-9H2,2-4H3,(H,16,17)/b10-6-,11-7+
InChIKeyKDKCFQKDJONLLA-NAKBGQTNSA-N
MW232.33 g/mol
LogP2.97
Rot. Bonds4

About 3-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 142842094) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID142842094
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESC=C/C(C)=C\C=C(/C)CC1=NNC(=O)CC1C
InChIInChI=1S/C14H20N2O/c1-5-10(2)6-7-11(3)8-13-12(4)9-14(17)16-15-13/h5-7,12H,1,8-9H2,2-4H3,(H,16,17)/b10-6-,11-7+
InChIKeyKDKCFQKDJONLLA-NAKBGQTNSA-N
XLogP2.97
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 86051160
4-[(3E,5E)-octa-3,5-dien-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 88386196
4-[(4E,6E)-nona-4,6-dien-3-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
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4-methyl-3-(4-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one
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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 142842094) is 3-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is C=C/C(C)=C\C=C(/C)CC1=NNC(=O)CC1C.
What is the InChIKey of 3-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is KDKCFQKDJONLLA-NAKBGQTNSA-N. The full InChI is InChI=1S/C14H20N2O/c1-5-10(2)6-7-11(3)8-13-12(4)9-14(17)16-15-13/h5-7,12H,1,8-9H2,2-4H3,(H,16,17)/b10-6-,11-7+.
What are the key properties of 3-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 232.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 142842094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).