2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

C15H14ClN3O2 — CID 8537992

IUPAC2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(CCOc2ccc(Cl)cc2)c(=O)c(C#N)c1C
InChIInChI=1S/C15H14ClN3O2/c1-10-11(2)18-19(15(20)14(10)9-17)7-8-21-13-5-3-12(16)4-6-13/h3-6H,7-8H2,1-2H3
InChIKeyNLXCOQXFZWBSGC-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.46
Rot. Bonds4

About 2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 8537992) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
PubChem CID8537992
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(CCOc2ccc(Cl)cc2)c(=O)c(C#N)c1C
InChIInChI=1S/C15H14ClN3O2/c1-10-11(2)18-19(15(20)14(10)9-17)7-8-21-13-5-3-12(16)4-6-13/h3-6H,7-8H2,1-2H3
InChIKeyNLXCOQXFZWBSGC-UHFFFAOYSA-N
XLogP2.46
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3(2H)-Pyridazinone, 6-(4-chlorophenoxy)-2-(2-hydroxyethyl)-
CID 3052575
6-(4-Chlorophenoxy)-2-(2-hydroxypropyl)pyridazin-3(2H)-one
CID 3052577
3(2H)-Pyridazinone, 6-(4-chlorophenoxy)-2-(3-hydroxypropyl)-
CID 3052581
3(2H)-Pyridazinone, 6-(4-chlorophenoxy)-2-(2-hydroxy-2-methylpropyl)-
CID 3052582
3(2H)-Pyridazinone, 6-(4-chlorophenoxy)-2-(2-hydroxybutyl)-
CID 3052587
1-[2-(4-Chlorophenoxy)ethyl]-2-oxopyridine-3-carbonitrile
CID 84599189
4,5-Dichloro-2-[2-(4-chlorophenoxy)ethyl]-2,3-dihydropyridazin-3-one
CID 7131915
2-[2-(2,6-Dichlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 8894445
2-[2-(4-Chloro-3-fluorophenoxy)ethyl]-6-methylpyridazin-3-one
CID 91652576
2-[2-(2-Fluorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 8479023
2-[2-(4-Fluorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 8538007
2-[3-(4-Fluorophenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 38979112

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (CID 8537992) is 2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is Cc1nn(CCOc2ccc(Cl)cc2)c(=O)c(C#N)c1C.
What is the InChIKey of 2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is NLXCOQXFZWBSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c1-10-11(2)18-19(15(20)14(10)9-17)7-8-21-13-5-3-12(16)4-6-13/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 303.75 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 8537992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).