3-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]pyridine-2-carbonitrile

C13H12N4O2 — CID 63271172

IUPAC3-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]pyridine-2-carbonitrile
SMILESCc1c(C)c(=O)n(Cc2cccnc2C#N)[nH]c1=O
InChIInChI=1S/C13H12N4O2/c1-8-9(2)13(19)17(16-12(8)18)7-10-4-3-5-15-11(10)6-14/h3-5H,7H2,1-2H3,(H,16,18)
InChIKeyDHYGNTNYOLQBGD-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.47
Rot. Bonds2

About 3-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]pyridine-2-carbonitrile

3-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]pyridine-2-carbonitrile (PubChem CID 63271172) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]pyridine-2-carbonitrile
PubChem CID63271172
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name3-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]pyridine-2-carbonitrile
SMILESCc1c(C)c(=O)n(Cc2cccnc2C#N)[nH]c1=O
InChIInChI=1S/C13H12N4O2/c1-8-9(2)13(19)17(16-12(8)18)7-10-4-3-5-15-11(10)6-14/h3-5H,7H2,1-2H3,(H,16,18)
InChIKeyDHYGNTNYOLQBGD-UHFFFAOYSA-N
XLogP0.47
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]pyridine-2-carbonitrile (CID 63271172) is 3-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]pyridine-2-carbonitrile is Cc1c(C)c(=O)n(Cc2cccnc2C#N)[nH]c1=O.
What is the InChIKey of 3-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]pyridine-2-carbonitrile?
The InChIKey is DHYGNTNYOLQBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-8-9(2)13(19)17(16-12(8)18)7-10-4-3-5-15-11(10)6-14/h3-5H,7H2,1-2H3,(H,16,18).
What are the key properties of 3-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]pyridine-2-carbonitrile?
3-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]pyridine-2-carbonitrile has a molecular weight of 256.26 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 63271172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).