methyl 5-(dicyanomethylidene)pyrrolidine-2-carboxylate

C9H9N3O2 — CID 583230

IUPACmethyl 5-(dicyanomethylidene)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCC(=C(C#N)C#N)N1
InChIInChI=1S/C9H9N3O2/c1-14-9(13)8-3-2-7(12-8)6(4-10)5-11/h8,12H,2-3H2,1H3
InChIKeyULFIYWNTIKUMLV-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.21
Rot. Bonds1

About methyl 5-(dicyanomethylidene)pyrrolidine-2-carboxylate

methyl 5-(dicyanomethylidene)pyrrolidine-2-carboxylate (PubChem CID 583230) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is methyl 5-(dicyanomethylidene)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(dicyanomethylidene)pyrrolidine-2-carboxylate
PubChem CID583230
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Namemethyl 5-(dicyanomethylidene)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCC(=C(C#N)C#N)N1
InChIInChI=1S/C9H9N3O2/c1-14-9(13)8-3-2-7(12-8)6(4-10)5-11/h8,12H,2-3H2,1H3
InChIKeyULFIYWNTIKUMLV-UHFFFAOYSA-N
XLogP0.21
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.21
H-Bond Donors ≤ 51
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 5-(dicyanomethylidene)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 5-(dicyanomethylidene)pyrrolidine-2-carboxylate (CID 583230) is methyl 5-(dicyanomethylidene)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 5-(dicyanomethylidene)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 5-(dicyanomethylidene)pyrrolidine-2-carboxylate is COC(=O)C1CCC(=C(C#N)C#N)N1.
What is the InChIKey of methyl 5-(dicyanomethylidene)pyrrolidine-2-carboxylate?
The InChIKey is ULFIYWNTIKUMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-14-9(13)8-3-2-7(12-8)6(4-10)5-11/h8,12H,2-3H2,1H3.
What are the key properties of methyl 5-(dicyanomethylidene)pyrrolidine-2-carboxylate?
methyl 5-(dicyanomethylidene)pyrrolidine-2-carboxylate has a molecular weight of 191.19 g/mol, XLogP of 0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dicyanomethylidene)pyrrolidine-2-carboxylate is sourced from PubChem (CID 583230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).