1-(3,6-dimethylpyridazin-4-yl)hexan-1-one

C12H18N2O — CID 105087649

IUPAC1-(3,6-dimethylpyridazin-4-yl)hexan-1-one
SMILESCCCCCC(=O)c1cc(C)nnc1C
InChIInChI=1S/C12H18N2O/c1-4-5-6-7-12(15)11-8-9(2)13-14-10(11)3/h8H,4-7H2,1-3H3
InChIKeyUANZXKXSTXNSHU-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.86
Rot. Bonds5

About 1-(3,6-dimethylpyridazin-4-yl)hexan-1-one

1-(3,6-dimethylpyridazin-4-yl)hexan-1-one (PubChem CID 105087649) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-(3,6-dimethylpyridazin-4-yl)hexan-1-one.

Molecular Properties

Compound Name1-(3,6-dimethylpyridazin-4-yl)hexan-1-one
PubChem CID105087649
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-(3,6-dimethylpyridazin-4-yl)hexan-1-one
SMILESCCCCCC(=O)c1cc(C)nnc1C
InChIInChI=1S/C12H18N2O/c1-4-5-6-7-12(15)11-8-9(2)13-14-10(11)3/h8H,4-7H2,1-3H3
InChIKeyUANZXKXSTXNSHU-UHFFFAOYSA-N
XLogP2.86
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,6-dimethylpyridazin-4-yl)-3-methylsulfonylpropan-1-one
CID 114983917
1-(2-methylquinolin-4-yl)heptan-1-one
CID 54325185
1-(2,4,5-trimethylphenyl)nonan-1-one
CID 112698850
1-(2-methyl-3-pyridinyl)hexan-1-one
CID 105087719
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
1-(3,6-dimethylpyridazin-4-yl)-2-pyridin-4-ylethanone
CID 105110455
1-(2-chloro-4,5-dimethylphenyl)nonan-1-one
CID 115483569
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
1-(3,6-dimethylpyridazin-4-yl)-2-naphthalen-1-ylethanone
CID 105087972
1-(3,6-dimethylpyridazin-4-yl)-2-(3-methylphenyl)ethanone
CID 105079378
1-(4-fluoro-2-methylphenyl)hexan-1-one
CID 71197787

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dimethylpyridazin-4-yl)hexan-1-one?
The IUPAC name of 1-(3,6-dimethylpyridazin-4-yl)hexan-1-one (CID 105087649) is 1-(3,6-dimethylpyridazin-4-yl)hexan-1-one.
What is the SMILES notation for 1-(3,6-dimethylpyridazin-4-yl)hexan-1-one?
The canonical SMILES for 1-(3,6-dimethylpyridazin-4-yl)hexan-1-one is CCCCCC(=O)c1cc(C)nnc1C.
What is the InChIKey of 1-(3,6-dimethylpyridazin-4-yl)hexan-1-one?
The InChIKey is UANZXKXSTXNSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-4-5-6-7-12(15)11-8-9(2)13-14-10(11)3/h8H,4-7H2,1-3H3.
What are the key properties of 1-(3,6-dimethylpyridazin-4-yl)hexan-1-one?
1-(3,6-dimethylpyridazin-4-yl)hexan-1-one has a molecular weight of 206.29 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dimethylpyridazin-4-yl)hexan-1-one is sourced from PubChem (CID 105087649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).