methyl 2-[2-(dicyanomethylidene)pyrrolidin-1-yl]acetate

C10H11N3O2 — CID 5116701

IUPACmethyl 2-[2-(dicyanomethylidene)pyrrolidin-1-yl]acetate
SMILESCOC(=O)CN1CCCC1=C(C#N)C#N
InChIInChI=1S/C10H11N3O2/c1-15-10(14)7-13-4-2-3-9(13)8(5-11)6-12/h2-4,7H2,1H3
InChIKeyZNKIUNHYWLLINV-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.56
Rot. Bonds2

About methyl 2-[2-(dicyanomethylidene)pyrrolidin-1-yl]acetate

methyl 2-[2-(dicyanomethylidene)pyrrolidin-1-yl]acetate (PubChem CID 5116701) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is methyl 2-[2-(dicyanomethylidene)pyrrolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(dicyanomethylidene)pyrrolidin-1-yl]acetate
PubChem CID5116701
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Namemethyl 2-[2-(dicyanomethylidene)pyrrolidin-1-yl]acetate
SMILESCOC(=O)CN1CCCC1=C(C#N)C#N
InChIInChI=1S/C10H11N3O2/c1-15-10(14)7-13-4-2-3-9(13)8(5-11)6-12/h2-4,7H2,1H3
InChIKeyZNKIUNHYWLLINV-UHFFFAOYSA-N
XLogP0.56
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(dicyanomethylidene)pyrrolidin-1-yl]acetate?
The IUPAC name of methyl 2-[2-(dicyanomethylidene)pyrrolidin-1-yl]acetate (CID 5116701) is methyl 2-[2-(dicyanomethylidene)pyrrolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-(dicyanomethylidene)pyrrolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[2-(dicyanomethylidene)pyrrolidin-1-yl]acetate is COC(=O)CN1CCCC1=C(C#N)C#N.
What is the InChIKey of methyl 2-[2-(dicyanomethylidene)pyrrolidin-1-yl]acetate?
The InChIKey is ZNKIUNHYWLLINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-15-10(14)7-13-4-2-3-9(13)8(5-11)6-12/h2-4,7H2,1H3.
What are the key properties of methyl 2-[2-(dicyanomethylidene)pyrrolidin-1-yl]acetate?
methyl 2-[2-(dicyanomethylidene)pyrrolidin-1-yl]acetate has a molecular weight of 205.22 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(dicyanomethylidene)pyrrolidin-1-yl]acetate is sourced from PubChem (CID 5116701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).