2-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile

C7H7N3O2 — CID 21446914

IUPAC2-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile
SMILESCC(C#N)n1[nH]c(=O)ccc1=O
InChIInChI=1S/C7H7N3O2/c1-5(4-8)10-7(12)3-2-6(11)9-10/h2-3,5H,1H3,(H,9,11)
InChIKeyQWCIIHKFYOKESJ-UHFFFAOYSA-N
MW165.15 g/mol
LogP-0.38
Rot. Bonds1

About 2-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile

2-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile (PubChem CID 21446914) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is 2-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile.

Molecular Properties

Compound Name2-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile
PubChem CID21446914
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Name2-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile
SMILESCC(C#N)n1[nH]c(=O)ccc1=O
InChIInChI=1S/C7H7N3O2/c1-5(4-8)10-7(12)3-2-6(11)9-10/h2-3,5H,1H3,(H,9,11)
InChIKeyQWCIIHKFYOKESJ-UHFFFAOYSA-N
XLogP-0.38
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile?
The IUPAC name of 2-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile (CID 21446914) is 2-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile.
What is the SMILES notation for 2-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile?
The canonical SMILES for 2-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile is CC(C#N)n1[nH]c(=O)ccc1=O.
What is the InChIKey of 2-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile?
The InChIKey is QWCIIHKFYOKESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2/c1-5(4-8)10-7(12)3-2-6(11)9-10/h2-3,5H,1H3,(H,9,11).
What are the key properties of 2-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile?
2-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile has a molecular weight of 165.15 g/mol, XLogP of -0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile is sourced from PubChem (CID 21446914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).