methyl 2-cyano-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate

C9H13NO4 — CID 123713346

IUPACmethyl 2-cyano-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate
SMILESCOC(=O)C(C#N)C1COC(C)(C)O1
InChIInChI=1S/C9H13NO4/c1-9(2)13-5-7(14-9)6(4-10)8(11)12-3/h6-7H,5H2,1-3H3
InChIKeyGFAHOZSRTOYFRB-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.45
Rot. Bonds2

About methyl 2-cyano-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate

methyl 2-cyano-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate (PubChem CID 123713346) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl 2-cyano-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate
PubChem CID123713346
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namemethyl 2-cyano-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate
SMILESCOC(=O)C(C#N)C1COC(C)(C)O1
InChIInChI=1S/C9H13NO4/c1-9(2)13-5-7(14-9)6(4-10)8(11)12-3/h6-7H,5H2,1-3H3
InChIKeyGFAHOZSRTOYFRB-UHFFFAOYSA-N
XLogP0.45
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate?
The IUPAC name of methyl 2-cyano-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate (CID 123713346) is methyl 2-cyano-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate.
What is the SMILES notation for methyl 2-cyano-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate?
The canonical SMILES for methyl 2-cyano-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate is COC(=O)C(C#N)C1COC(C)(C)O1.
What is the InChIKey of methyl 2-cyano-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate?
The InChIKey is GFAHOZSRTOYFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-9(2)13-5-7(14-9)6(4-10)8(11)12-3/h6-7H,5H2,1-3H3.
What are the key properties of methyl 2-cyano-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate?
methyl 2-cyano-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate has a molecular weight of 199.21 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetate is sourced from PubChem (CID 123713346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).