methyl 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylate

C10H12N2O3 — CID 88732118

IUPACmethyl 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylate
SMILESCOC(=O)C1=CCC(C)(N2CC2C#N)O1
InChIInChI=1S/C10H12N2O3/c1-10(12-6-7(12)5-11)4-3-8(15-10)9(13)14-2/h3,7H,4,6H2,1-2H3
InChIKeyYOOLXVFXZVVDED-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.39
Rot. Bonds2

About methyl 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylate

methyl 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylate (PubChem CID 88732118) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is methyl 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylate
PubChem CID88732118
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Namemethyl 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylate
SMILESCOC(=O)C1=CCC(C)(N2CC2C#N)O1
InChIInChI=1S/C10H12N2O3/c1-10(12-6-7(12)5-11)4-3-8(15-10)9(13)14-2/h3,7H,4,6H2,1-2H3
InChIKeyYOOLXVFXZVVDED-UHFFFAOYSA-N
XLogP0.39
TPSA62.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylate?
The IUPAC name of methyl 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylate (CID 88732118) is methyl 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylate.
What is the SMILES notation for methyl 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylate?
The canonical SMILES for methyl 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylate is COC(=O)C1=CCC(C)(N2CC2C#N)O1.
What is the InChIKey of methyl 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylate?
The InChIKey is YOOLXVFXZVVDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-10(12-6-7(12)5-11)4-3-8(15-10)9(13)14-2/h3,7H,4,6H2,1-2H3.
What are the key properties of methyl 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylate?
methyl 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylate has a molecular weight of 208.22 g/mol, XLogP of 0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylate is sourced from PubChem (CID 88732118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).