N-(2-acetamidoacetyl)-2-cyanoaziridine-1-carboxamide

C8H10N4O3 — CID 21161942

IUPACN-(2-acetamidoacetyl)-2-cyanoaziridine-1-carboxamide
SMILESCC(=O)NCC(=O)NC(=O)N1CC1C#N
InChIInChI=1S/C8H10N4O3/c1-5(13)10-3-7(14)11-8(15)12-4-6(12)2-9/h6H,3-4H2,1H3,(H,10,13)(H,11,14,15)
InChIKeyRDFOYDSYDKCSPI-UHFFFAOYSA-N
MW210.19 g/mol
LogP-1.43
Rot. Bonds2

About N-(2-acetamidoacetyl)-2-cyanoaziridine-1-carboxamide

N-(2-acetamidoacetyl)-2-cyanoaziridine-1-carboxamide (PubChem CID 21161942) has the molecular formula C8H10N4O3 and a molecular weight of 210.19 g/mol. Its IUPAC name is N-(2-acetamidoacetyl)-2-cyanoaziridine-1-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoacetyl)-2-cyanoaziridine-1-carboxamide
PubChem CID21161942
Molecular FormulaC8H10N4O3
Molecular Weight210.19 g/mol
Exact Mass210.08
IUPAC NameN-(2-acetamidoacetyl)-2-cyanoaziridine-1-carboxamide
SMILESCC(=O)NCC(=O)NC(=O)N1CC1C#N
InChIInChI=1S/C8H10N4O3/c1-5(13)10-3-7(14)11-8(15)12-4-6(12)2-9/h6H,3-4H2,1H3,(H,10,13)(H,11,14,15)
InChIKeyRDFOYDSYDKCSPI-UHFFFAOYSA-N
XLogP-1.43
TPSA102.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(2-acetamidoacetyl)-2-cyanoaziridine-1-carboxamide?
The IUPAC name of N-(2-acetamidoacetyl)-2-cyanoaziridine-1-carboxamide (CID 21161942) is N-(2-acetamidoacetyl)-2-cyanoaziridine-1-carboxamide.
What is the SMILES notation for N-(2-acetamidoacetyl)-2-cyanoaziridine-1-carboxamide?
The canonical SMILES for N-(2-acetamidoacetyl)-2-cyanoaziridine-1-carboxamide is CC(=O)NCC(=O)NC(=O)N1CC1C#N.
What is the InChIKey of N-(2-acetamidoacetyl)-2-cyanoaziridine-1-carboxamide?
The InChIKey is RDFOYDSYDKCSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O3/c1-5(13)10-3-7(14)11-8(15)12-4-6(12)2-9/h6H,3-4H2,1H3,(H,10,13)(H,11,14,15).
What are the key properties of N-(2-acetamidoacetyl)-2-cyanoaziridine-1-carboxamide?
N-(2-acetamidoacetyl)-2-cyanoaziridine-1-carboxamide has a molecular weight of 210.19 g/mol, XLogP of -1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoacetyl)-2-cyanoaziridine-1-carboxamide is sourced from PubChem (CID 21161942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).