4-[[5-chloro-4-(4-cyanophenoxy)-6-oxopyridazin-1-yl]methoxy]benzonitrile

C19H11ClN4O3 — CID 11280402

IUPAC4-[[5-chloro-4-(4-cyanophenoxy)-6-oxopyridazin-1-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCn2ncc(Oc3ccc(C#N)cc3)c(Cl)c2=O)cc1
InChIInChI=1S/C19H11ClN4O3/c20-18-17(27-16-7-3-14(10-22)4-8-16)11-23-24(19(18)25)12-26-15-5-1-13(9-21)2-6-15/h1-8,11H,12H2
InChIKeyHUVSSCXVYZUQBV-UHFFFAOYSA-N
MW378.78 g/mol
LogP3.47
Rot. Bonds5

About 4-[[5-chloro-4-(4-cyanophenoxy)-6-oxopyridazin-1-yl]methoxy]benzonitrile

4-[[5-chloro-4-(4-cyanophenoxy)-6-oxopyridazin-1-yl]methoxy]benzonitrile (PubChem CID 11280402) has the molecular formula C19H11ClN4O3 and a molecular weight of 378.78 g/mol. Its IUPAC name is 4-[[5-chloro-4-(4-cyanophenoxy)-6-oxopyridazin-1-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[5-chloro-4-(4-cyanophenoxy)-6-oxopyridazin-1-yl]methoxy]benzonitrile
PubChem CID11280402
Molecular FormulaC19H11ClN4O3
Molecular Weight378.78 g/mol
Exact Mass378.05
IUPAC Name4-[[5-chloro-4-(4-cyanophenoxy)-6-oxopyridazin-1-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCn2ncc(Oc3ccc(C#N)cc3)c(Cl)c2=O)cc1
InChIInChI=1S/C19H11ClN4O3/c20-18-17(27-16-7-3-14(10-22)4-8-16)11-23-24(19(18)25)12-26-15-5-1-13(9-21)2-6-15/h1-8,11H,12H2
InChIKeyHUVSSCXVYZUQBV-UHFFFAOYSA-N
XLogP3.47
TPSA100.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.78
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]benzonitrile
CID 166162775
4-[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]phenoxy]benzonitrile
CID 168963409
4-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]benzonitrile
CID 58974961
4-[5-bromo-1-(1,1-dibromo-2-oxopropyl)-6-oxopyridazin-4-yl]oxybenzonitrile
CID 10601660
4-[[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]methyl]benzonitrile
CID 114434042
4-[5-chloro-2-(hydroxymethyl)phenoxy]benzonitrile
CID 114846043
4-[3-chloro-4-(chloromethyl)phenoxy]benzonitrile
CID 114064507
argon;4-(4-chlorophenoxy)benzonitrile
CID 158538207
4-(2-chloroethoxy)benzonitrile
CID 12503864
4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-3-methylbenzonitrile
CID 114485136
4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile
CID 28964838
4-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]oxy]benzonitrile
CID 80687230

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(4-cyanophenoxy)-6-oxopyridazin-1-yl]methoxy]benzonitrile?
The IUPAC name of 4-[[5-chloro-4-(4-cyanophenoxy)-6-oxopyridazin-1-yl]methoxy]benzonitrile (CID 11280402) is 4-[[5-chloro-4-(4-cyanophenoxy)-6-oxopyridazin-1-yl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[5-chloro-4-(4-cyanophenoxy)-6-oxopyridazin-1-yl]methoxy]benzonitrile?
The canonical SMILES for 4-[[5-chloro-4-(4-cyanophenoxy)-6-oxopyridazin-1-yl]methoxy]benzonitrile is N#Cc1ccc(OCn2ncc(Oc3ccc(C#N)cc3)c(Cl)c2=O)cc1.
What is the InChIKey of 4-[[5-chloro-4-(4-cyanophenoxy)-6-oxopyridazin-1-yl]methoxy]benzonitrile?
The InChIKey is HUVSSCXVYZUQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClN4O3/c20-18-17(27-16-7-3-14(10-22)4-8-16)11-23-24(19(18)25)12-26-15-5-1-13(9-21)2-6-15/h1-8,11H,12H2.
What are the key properties of 4-[[5-chloro-4-(4-cyanophenoxy)-6-oxopyridazin-1-yl]methoxy]benzonitrile?
4-[[5-chloro-4-(4-cyanophenoxy)-6-oxopyridazin-1-yl]methoxy]benzonitrile has a molecular weight of 378.78 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-(4-cyanophenoxy)-6-oxopyridazin-1-yl]methoxy]benzonitrile is sourced from PubChem (CID 11280402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).