2-[cyano(methyl)amino]ethyl 2-(2,4-dichlorophenoxy)acetate

C12H12Cl2N2O3 — CID 110191882

IUPAC2-[cyano(methyl)amino]ethyl 2-(2,4-dichlorophenoxy)acetate
SMILESCN(C#N)CCOC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N2O3/c1-16(8-15)4-5-18-12(17)7-19-11-3-2-9(13)6-10(11)14/h2-3,6H,4-5,7H2,1H3
InChIKeyOHAWACLQUAUTKJ-UHFFFAOYSA-N
MW303.14 g/mol
LogP2.33
Rot. Bonds6

About 2-[cyano(methyl)amino]ethyl 2-(2,4-dichlorophenoxy)acetate

2-[cyano(methyl)amino]ethyl 2-(2,4-dichlorophenoxy)acetate (PubChem CID 110191882) has the molecular formula C12H12Cl2N2O3 and a molecular weight of 303.14 g/mol. Its IUPAC name is 2-[cyano(methyl)amino]ethyl 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name2-[cyano(methyl)amino]ethyl 2-(2,4-dichlorophenoxy)acetate
PubChem CID110191882
Molecular FormulaC12H12Cl2N2O3
Molecular Weight303.14 g/mol
Exact Mass302.02
IUPAC Name2-[cyano(methyl)amino]ethyl 2-(2,4-dichlorophenoxy)acetate
SMILESCN(C#N)CCOC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N2O3/c1-16(8-15)4-5-18-12(17)7-19-11-3-2-9(13)6-10(11)14/h2-3,6H,4-5,7H2,1H3
InChIKeyOHAWACLQUAUTKJ-UHFFFAOYSA-N
XLogP2.33
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
hexadecyl 2-(2,4-dichlorophenoxy)acetate
CID 154124758
dodecyl 2-(2,4-dichlorophenoxy)acetate
CID 6454472
2-[2-[2-(2,4-dichlorophenoxy)acetyl]oxyethyl-methylamino]ethyl 3,6-dichloro-2-methoxybenzoate
CID 169177801
2-(ethyldisulfanyl)ethyl 2-(2,4-dichlorophenoxy)acetate
CID 57200637
but-3-enyl 2-(2,4-dichlorophenoxy)acetate
CID 57097632
N-(2-cyanoethyl)-2-(2,4-dichlorophenoxy)-N-methylacetamide
CID 43213478
2-methylprop-2-enyl 2-(2,4-dichlorophenoxy)acetate
CID 170555198
3-(2,4-dichlorophenoxy)-N-methylpropanehydrazide
CID 116820473
(2,4-dichlorophenyl) 2-(2,4-dichlorophenoxy)ethaneperoxoate
CID 57171249
carbonochloridoyl 2-(2,4-dichlorophenoxy)acetate
CID 16657721

Frequently Asked Questions

What is the IUPAC name of 2-[cyano(methyl)amino]ethyl 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of 2-[cyano(methyl)amino]ethyl 2-(2,4-dichlorophenoxy)acetate (CID 110191882) is 2-[cyano(methyl)amino]ethyl 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for 2-[cyano(methyl)amino]ethyl 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for 2-[cyano(methyl)amino]ethyl 2-(2,4-dichlorophenoxy)acetate is CN(C#N)CCOC(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[cyano(methyl)amino]ethyl 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is OHAWACLQUAUTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O3/c1-16(8-15)4-5-18-12(17)7-19-11-3-2-9(13)6-10(11)14/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 2-[cyano(methyl)amino]ethyl 2-(2,4-dichlorophenoxy)acetate?
2-[cyano(methyl)amino]ethyl 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 303.14 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyano(methyl)amino]ethyl 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 110191882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).