4-[2-(3-methoxy-6-oxopyridazin-1-yl)ethoxy]benzonitrile

C14H13N3O3 — CID 105061774

IUPAC4-[2-(3-methoxy-6-oxopyridazin-1-yl)ethoxy]benzonitrile
SMILESCOc1ccc(=O)n(CCOc2ccc(C#N)cc2)n1
InChIInChI=1S/C14H13N3O3/c1-19-13-6-7-14(18)17(16-13)8-9-20-12-4-2-11(10-15)3-5-12/h2-7H,8-9H2,1H3
InChIKeyYYNCKHATWOQCAM-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.20
Rot. Bonds5

About 4-[2-(3-methoxy-6-oxopyridazin-1-yl)ethoxy]benzonitrile

4-[2-(3-methoxy-6-oxopyridazin-1-yl)ethoxy]benzonitrile (PubChem CID 105061774) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-[2-(3-methoxy-6-oxopyridazin-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(3-methoxy-6-oxopyridazin-1-yl)ethoxy]benzonitrile
PubChem CID105061774
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name4-[2-(3-methoxy-6-oxopyridazin-1-yl)ethoxy]benzonitrile
SMILESCOc1ccc(=O)n(CCOc2ccc(C#N)cc2)n1
InChIInChI=1S/C14H13N3O3/c1-19-13-6-7-14(18)17(16-13)8-9-20-12-4-2-11(10-15)3-5-12/h2-7H,8-9H2,1H3
InChIKeyYYNCKHATWOQCAM-UHFFFAOYSA-N
XLogP1.20
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxy-6-oxopyridazin-1-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(3-methoxy-6-oxopyridazin-1-yl)ethoxy]benzonitrile (CID 105061774) is 4-[2-(3-methoxy-6-oxopyridazin-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(3-methoxy-6-oxopyridazin-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(3-methoxy-6-oxopyridazin-1-yl)ethoxy]benzonitrile is COc1ccc(=O)n(CCOc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[2-(3-methoxy-6-oxopyridazin-1-yl)ethoxy]benzonitrile?
The InChIKey is YYNCKHATWOQCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-19-13-6-7-14(18)17(16-13)8-9-20-12-4-2-11(10-15)3-5-12/h2-7H,8-9H2,1H3.
What are the key properties of 4-[2-(3-methoxy-6-oxopyridazin-1-yl)ethoxy]benzonitrile?
4-[2-(3-methoxy-6-oxopyridazin-1-yl)ethoxy]benzonitrile has a molecular weight of 271.28 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxy-6-oxopyridazin-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 105061774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).