3-prop-2-ynoxypyridazine-4-carbonitrile

C8H5N3O — CID 80510731

IUPAC3-prop-2-ynoxypyridazine-4-carbonitrile
SMILESC#CCOc1nnccc1C#N
InChIInChI=1S/C8H5N3O/c1-2-5-12-8-7(6-9)3-4-10-11-8/h1,3-4H,5H2
InChIKeyZDIPRZULOBZJGV-UHFFFAOYSA-N
MW159.15 g/mol
LogP0.36
Rot. Bonds2

About 3-prop-2-ynoxypyridazine-4-carbonitrile

3-prop-2-ynoxypyridazine-4-carbonitrile (PubChem CID 80510731) has the molecular formula C8H5N3O and a molecular weight of 159.15 g/mol. Its IUPAC name is 3-prop-2-ynoxypyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-prop-2-ynoxypyridazine-4-carbonitrile
PubChem CID80510731
Molecular FormulaC8H5N3O
Molecular Weight159.15 g/mol
Exact Mass159.04
IUPAC Name3-prop-2-ynoxypyridazine-4-carbonitrile
SMILESC#CCOc1nnccc1C#N
InChIInChI=1S/C8H5N3O/c1-2-5-12-8-7(6-9)3-4-10-11-8/h1,3-4H,5H2
InChIKeyZDIPRZULOBZJGV-UHFFFAOYSA-N
XLogP0.36
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.15
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynoxypyridazine-4-carbonitrile?
The IUPAC name of 3-prop-2-ynoxypyridazine-4-carbonitrile (CID 80510731) is 3-prop-2-ynoxypyridazine-4-carbonitrile.
What is the SMILES notation for 3-prop-2-ynoxypyridazine-4-carbonitrile?
The canonical SMILES for 3-prop-2-ynoxypyridazine-4-carbonitrile is C#CCOc1nnccc1C#N.
What is the InChIKey of 3-prop-2-ynoxypyridazine-4-carbonitrile?
The InChIKey is ZDIPRZULOBZJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O/c1-2-5-12-8-7(6-9)3-4-10-11-8/h1,3-4H,5H2.
What are the key properties of 3-prop-2-ynoxypyridazine-4-carbonitrile?
3-prop-2-ynoxypyridazine-4-carbonitrile has a molecular weight of 159.15 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynoxypyridazine-4-carbonitrile is sourced from PubChem (CID 80510731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).