1-(2,6-dimethylphenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde

C13H12N2O3 — CID 82420214

IUPAC1-(2,6-dimethylphenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde
SMILESCc1cccc(C)c1-n1nc(C=O)c(O)cc1=O
InChIInChI=1S/C13H12N2O3/c1-8-4-3-5-9(2)13(8)15-12(18)6-11(17)10(7-16)14-15/h3-7,17H,1-2H3
InChIKeyIJFXAYDBXOWNDS-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.37
Rot. Bonds2

About 1-(2,6-dimethylphenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde

1-(2,6-dimethylphenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde (PubChem CID 82420214) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde
PubChem CID82420214
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name1-(2,6-dimethylphenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde
SMILESCc1cccc(C)c1-n1nc(C=O)c(O)cc1=O
InChIInChI=1S/C13H12N2O3/c1-8-4-3-5-9(2)13(8)15-12(18)6-11(17)10(7-16)14-15/h3-7,17H,1-2H3
InChIKeyIJFXAYDBXOWNDS-UHFFFAOYSA-N
XLogP1.37
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbaldehyde
CID 82421723
1-(4-fluorophenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde
CID 82421819
1-(4-butylphenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde
CID 82420645
6-(aminomethyl)-5-hydroxy-2-(2,4,6-trimethylphenyl)pyridazin-3-one
CID 82420094
5-hydroxy-6-(hydroxymethyl)-2-(2,4,6-trimethylphenyl)pyridazin-3-one
CID 82420083
1-(2,6-difluorophenyl)-6-methyl-4-oxopyridazine-3-carbaldehyde
CID 82420820
1-(2,6-dimethylphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide
CID 82420278
5-chloro-1-(2,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde
CID 82296761
5-hydroxy-2-(2-methylphenyl)-6-(sulfanylmethyl)pyridazin-3-one
CID 82419557
1-(2,6-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82081789
3-methylbenzene-1,2-diol
CID 135381405
1-(3-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbaldehyde
CID 82419687

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde?
The IUPAC name of 1-(2,6-dimethylphenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde (CID 82420214) is 1-(2,6-dimethylphenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde?
The canonical SMILES for 1-(2,6-dimethylphenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde is Cc1cccc(C)c1-n1nc(C=O)c(O)cc1=O.
What is the InChIKey of 1-(2,6-dimethylphenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde?
The InChIKey is IJFXAYDBXOWNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-8-4-3-5-9(2)13(8)15-12(18)6-11(17)10(7-16)14-15/h3-7,17H,1-2H3.
What are the key properties of 1-(2,6-dimethylphenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde?
1-(2,6-dimethylphenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde has a molecular weight of 244.25 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde is sourced from PubChem (CID 82420214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).