4-[2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzonitrile

C15H15N3O3 — CID 63271308

IUPAC4-[2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzonitrile
SMILESCc1c(C)c(=O)n(CCOc2ccc(C#N)cc2)[nH]c1=O
InChIInChI=1S/C15H15N3O3/c1-10-11(2)15(20)18(17-14(10)19)7-8-21-13-5-3-12(9-16)4-6-13/h3-6H,7-8H2,1-2H3,(H,17,19)
InChIKeyIZIAQCHDBDAFIW-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.10
Rot. Bonds4

About 4-[2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzonitrile

4-[2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzonitrile (PubChem CID 63271308) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-[2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzonitrile
PubChem CID63271308
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name4-[2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzonitrile
SMILESCc1c(C)c(=O)n(CCOc2ccc(C#N)cc2)[nH]c1=O
InChIInChI=1S/C15H15N3O3/c1-10-11(2)15(20)18(17-14(10)19)7-8-21-13-5-3-12(9-16)4-6-13/h3-6H,7-8H2,1-2H3,(H,17,19)
InChIKeyIZIAQCHDBDAFIW-UHFFFAOYSA-N
XLogP1.10
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-aminophenoxy)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
CID 63271389
4-[2-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)ethoxy]benzonitrile
CID 146082759
4-[4-[2-(2,5-dioxopyrrol-1-yl)ethoxy]phenyl]benzonitrile
CID 100919085
4-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile
CID 107785941
4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile
CID 7670851
4-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethoxy]benzonitrile
CID 32828588
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
4-[2-(3-methoxy-6-oxopyridazin-1-yl)ethoxy]benzonitrile
CID 105061774
4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
CID 20990076
4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
CID 47106415
4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile
CID 43581422
4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
CID 18960990

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzonitrile (CID 63271308) is 4-[2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzonitrile is Cc1c(C)c(=O)n(CCOc2ccc(C#N)cc2)[nH]c1=O.
What is the InChIKey of 4-[2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzonitrile?
The InChIKey is IZIAQCHDBDAFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-10-11(2)15(20)18(17-14(10)19)7-8-21-13-5-3-12(9-16)4-6-13/h3-6H,7-8H2,1-2H3,(H,17,19).
What are the key properties of 4-[2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzonitrile?
4-[2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzonitrile has a molecular weight of 285.30 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzonitrile is sourced from PubChem (CID 63271308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).