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

C15H13Cl2N3O2 — CID 8894445

IUPAC2-[2-(2,6-dichlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(CCOc2c(Cl)cccc2Cl)c(=O)c(C#N)c1C
InChIInChI=1S/C15H13Cl2N3O2/c1-9-10(2)19-20(15(21)11(9)8-18)6-7-22-14-12(16)4-3-5-13(14)17/h3-5H,6-7H2,1-2H3
InChIKeyPVJGFBLCRASQLR-UHFFFAOYSA-N
MW338.19 g/mol
LogP3.12
Rot. Bonds4

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

2-[2-(2,6-dichlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 8894445) has the molecular formula C15H13Cl2N3O2 and a molecular weight of 338.19 g/mol. Its IUPAC name is 2-[2-(2,6-dichlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(2,6-dichlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
PubChem CID8894445
Molecular FormulaC15H13Cl2N3O2
Molecular Weight338.19 g/mol
Exact Mass337.04
IUPAC Name2-[2-(2,6-dichlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(CCOc2c(Cl)cccc2Cl)c(=O)c(C#N)c1C
InChIInChI=1S/C15H13Cl2N3O2/c1-9-10(2)19-20(15(21)11(9)8-18)6-7-22-14-12(16)4-3-5-13(14)17/h3-5H,6-7H2,1-2H3
InChIKeyPVJGFBLCRASQLR-UHFFFAOYSA-N
XLogP3.12
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dichlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[2-(2,6-dichlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (CID 8894445) is 2-[2-(2,6-dichlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[2-(2,6-dichlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[2-(2,6-dichlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is Cc1nn(CCOc2c(Cl)cccc2Cl)c(=O)c(C#N)c1C.
What is the InChIKey of 2-[2-(2,6-dichlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is PVJGFBLCRASQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O2/c1-9-10(2)19-20(15(21)11(9)8-18)6-7-22-14-12(16)4-3-5-13(14)17/h3-5H,6-7H2,1-2H3.
What are the key properties of 2-[2-(2,6-dichlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
2-[2-(2,6-dichlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 338.19 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dichlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 8894445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).