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

C14H13N3O2 — CID 62921784

IUPAC3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzonitrile
SMILESCc1ccc(=O)n(CCOc2cccc(C#N)c2)n1
InChIInChI=1S/C14H13N3O2/c1-11-5-6-14(18)17(16-11)7-8-19-13-4-2-3-12(9-13)10-15/h2-6,9H,7-8H2,1H3
InChIKeyILPYRESNBIKNNA-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.50
Rot. Bonds4

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

3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzonitrile (PubChem CID 62921784) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzonitrile
PubChem CID62921784
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzonitrile
SMILESCc1ccc(=O)n(CCOc2cccc(C#N)c2)n1
InChIInChI=1S/C14H13N3O2/c1-11-5-6-14(18)17(16-11)7-8-19-13-4-2-3-12(9-13)10-15/h2-6,9H,7-8H2,1H3
InChIKeyILPYRESNBIKNNA-UHFFFAOYSA-N
XLogP1.50
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(3-methyl-6-oxopyridazin-1-yl)propoxy]benzonitrile
CID 62923568
6-methyl-2-(2-phenoxyethyl)pyridazin-3-one
CID 129259620
3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzoic acid
CID 62923349
3-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile
CID 63768840
3-[2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile
CID 79369826
3-[2-(6-oxopyrimidin-1-yl)ethoxy]benzonitrile
CID 63768674
3-[2-(5-tert-butyltetrazol-1-yl)ethoxy]benzonitrile
CID 51096553
4-[2-(3-methoxy-6-oxopyridazin-1-yl)ethoxy]benzonitrile
CID 105061774
3-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzonitrile
CID 63312672
3-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]benzonitrile
CID 112824317
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[3-(3,5-diethylpyrazol-1-yl)propoxy]benzonitrile
CID 82696240

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzonitrile (CID 62921784) is 3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzonitrile is Cc1ccc(=O)n(CCOc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzonitrile?
The InChIKey is ILPYRESNBIKNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-11-5-6-14(18)17(16-11)7-8-19-13-4-2-3-12(9-13)10-15/h2-6,9H,7-8H2,1H3.
What are the key properties of 3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzonitrile?
3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzonitrile has a molecular weight of 255.28 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 62921784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).