2-(4-methoxyphenyl)-2-(6-oxo-1H-pyridazin-3-yl)acetonitrile

C13H11N3O2 — CID 3813305

IUPAC2-(4-methoxyphenyl)-2-(6-oxo-1H-pyridazin-3-yl)acetonitrile
SMILESCOc1ccc(C(C#N)c2ccc(=O)[nH]n2)cc1
InChIInChI=1S/C13H11N3O2/c1-18-10-4-2-9(3-5-10)11(8-14)12-6-7-13(17)16-15-12/h2-7,11H,1H3,(H,16,17)
InChIKeyBEOMFNYHNRNOTK-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.43
Rot. Bonds3

About 2-(4-methoxyphenyl)-2-(6-oxo-1H-pyridazin-3-yl)acetonitrile

2-(4-methoxyphenyl)-2-(6-oxo-1H-pyridazin-3-yl)acetonitrile (PubChem CID 3813305) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-(6-oxo-1H-pyridazin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-(6-oxo-1H-pyridazin-3-yl)acetonitrile
PubChem CID3813305
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name2-(4-methoxyphenyl)-2-(6-oxo-1H-pyridazin-3-yl)acetonitrile
SMILESCOc1ccc(C(C#N)c2ccc(=O)[nH]n2)cc1
InChIInChI=1S/C13H11N3O2/c1-18-10-4-2-9(3-5-10)11(8-14)12-6-7-13(17)16-15-12/h2-7,11H,1H3,(H,16,17)
InChIKeyBEOMFNYHNRNOTK-UHFFFAOYSA-N
XLogP1.43
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-(6-oxo-1H-pyridazin-3-yl)acetonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-2-(6-oxo-1H-pyridazin-3-yl)acetonitrile (CID 3813305) is 2-(4-methoxyphenyl)-2-(6-oxo-1H-pyridazin-3-yl)acetonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-(6-oxo-1H-pyridazin-3-yl)acetonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-2-(6-oxo-1H-pyridazin-3-yl)acetonitrile is COc1ccc(C(C#N)c2ccc(=O)[nH]n2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-(6-oxo-1H-pyridazin-3-yl)acetonitrile?
The InChIKey is BEOMFNYHNRNOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-18-10-4-2-9(3-5-10)11(8-14)12-6-7-13(17)16-15-12/h2-7,11H,1H3,(H,16,17).
What are the key properties of 2-(4-methoxyphenyl)-2-(6-oxo-1H-pyridazin-3-yl)acetonitrile?
2-(4-methoxyphenyl)-2-(6-oxo-1H-pyridazin-3-yl)acetonitrile has a molecular weight of 241.25 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-(6-oxo-1H-pyridazin-3-yl)acetonitrile is sourced from PubChem (CID 3813305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).