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

C7H7N3O2 — CID 580599

IUPAC3-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile
SMILESN#CCCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C7H7N3O2/c8-4-1-5-10-7(12)3-2-6(11)9-10/h2-3H,1,5H2,(H,9,11)
InChIKeyDFBSPCFOHXHVIB-UHFFFAOYSA-N
MW165.15 g/mol
LogP-0.55
Rot. Bonds2

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

3-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile (PubChem CID 580599) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is 3-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile
PubChem CID580599
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Name3-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile
SMILESN#CCCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C7H7N3O2/c8-4-1-5-10-7(12)3-2-6(11)9-10/h2-3H,1,5H2,(H,9,11)
InChIKeyDFBSPCFOHXHVIB-UHFFFAOYSA-N
XLogP-0.55
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile?
The IUPAC name of 3-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile (CID 580599) is 3-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile.
What is the SMILES notation for 3-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile?
The canonical SMILES for 3-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile is N#CCCn1[nH]c(=O)ccc1=O.
What is the InChIKey of 3-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile?
The InChIKey is DFBSPCFOHXHVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2/c8-4-1-5-10-7(12)3-2-6(11)9-10/h2-3H,1,5H2,(H,9,11).
What are the key properties of 3-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile?
3-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile has a molecular weight of 165.15 g/mol, XLogP of -0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile is sourced from PubChem (CID 580599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).