3-(4-formylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile

C13H16N4O — CID 80516292

IUPAC3-(4-formylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2CCC(C=O)CC2)c(C#N)c1C
InChIInChI=1S/C13H16N4O/c1-9-10(2)15-16-13(12(9)7-14)17-5-3-11(8-18)4-6-17/h8,11H,3-6H2,1-2H3
InChIKeyPWYKSONTAXZWFR-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.38
Rot. Bonds2

About 3-(4-formylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile

3-(4-formylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 80516292) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 3-(4-formylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(4-formylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID80516292
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name3-(4-formylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2CCC(C=O)CC2)c(C#N)c1C
InChIInChI=1S/C13H16N4O/c1-9-10(2)15-16-13(12(9)7-14)17-5-3-11(8-18)4-6-17/h8,11H,3-6H2,1-2H3
InChIKeyPWYKSONTAXZWFR-UHFFFAOYSA-N
XLogP1.38
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-formylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-(4-formylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile (CID 80516292) is 3-(4-formylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(4-formylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(4-formylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(N2CCC(C=O)CC2)c(C#N)c1C.
What is the InChIKey of 3-(4-formylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is PWYKSONTAXZWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-9-10(2)15-16-13(12(9)7-14)17-5-3-11(8-18)4-6-17/h8,11H,3-6H2,1-2H3.
What are the key properties of 3-(4-formylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile?
3-(4-formylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 244.30 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 80516292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).