2,2-dicyanoethyl 2-methylpropanoate

C8H10N2O2 — CID 167103926

IUPAC2,2-dicyanoethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC(C#N)C#N
InChIInChI=1S/C8H10N2O2/c1-6(2)8(11)12-5-7(3-9)4-10/h6-7H,5H2,1-2H3
InChIKeyCJTKHQFVIIOXBD-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.85
Rot. Bonds3

About 2,2-dicyanoethyl 2-methylpropanoate

2,2-dicyanoethyl 2-methylpropanoate (PubChem CID 167103926) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2,2-dicyanoethyl 2-methylpropanoate.

Molecular Properties

Compound Name2,2-dicyanoethyl 2-methylpropanoate
PubChem CID167103926
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name2,2-dicyanoethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC(C#N)C#N
InChIInChI=1S/C8H10N2O2/c1-6(2)8(11)12-5-7(3-9)4-10/h6-7H,5H2,1-2H3
InChIKeyCJTKHQFVIIOXBD-UHFFFAOYSA-N
XLogP0.85
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-difluoroethyl 2-methylpropanoate
CID 87205519
2-methylpropyl 2-cyanopropanoate
CID 53424522
2-ethylbutyl 2-methylpropanoate
CID 551315
2,2-dimethoxyethyl 2-methylpropanoate
CID 86008683
2-aminobutyl 2-methylpropanoate
CID 123412425
2-iodobutyl 2-methylpropanoate
CID 87446534
2-cyanopropyl acetate
CID 86172500
(2-cyanoacetyl) 2-methylpropanoate
CID 20849919
2-hydroxybut-3-enyl 2-methylpropanoate
CID 22173642
ethyl 2-methylpropanoate;formic acid
CID 175762228
2-(2-iodopropanoyloxy)ethyl 2-methylpropanoate
CID 166970068
2-cyanopropyl propanoate
CID 126994397

Frequently Asked Questions

What is the IUPAC name of 2,2-dicyanoethyl 2-methylpropanoate?
The IUPAC name of 2,2-dicyanoethyl 2-methylpropanoate (CID 167103926) is 2,2-dicyanoethyl 2-methylpropanoate.
What is the SMILES notation for 2,2-dicyanoethyl 2-methylpropanoate?
The canonical SMILES for 2,2-dicyanoethyl 2-methylpropanoate is CC(C)C(=O)OCC(C#N)C#N.
What is the InChIKey of 2,2-dicyanoethyl 2-methylpropanoate?
The InChIKey is CJTKHQFVIIOXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-6(2)8(11)12-5-7(3-9)4-10/h6-7H,5H2,1-2H3.
What are the key properties of 2,2-dicyanoethyl 2-methylpropanoate?
2,2-dicyanoethyl 2-methylpropanoate has a molecular weight of 166.18 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dicyanoethyl 2-methylpropanoate is sourced from PubChem (CID 167103926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).