N-acetyl-N-(2-aminoacetyl)-2-cyanoaziridine-1-carboxamide

C8H10N4O3 — CID 54409985

IUPACN-acetyl-N-(2-aminoacetyl)-2-cyanoaziridine-1-carboxamide
SMILESCC(=O)N(C(=O)CN)C(=O)N1CC1C#N
InChIInChI=1S/C8H10N4O3/c1-5(13)12(7(14)3-10)8(15)11-4-6(11)2-9/h6H,3-4,10H2,1H3
InChIKeyVTKXJYSPKPKWCV-UHFFFAOYSA-N
MW210.19 g/mol
LogP-1.35
Rot. Bonds1

About N-acetyl-N-(2-aminoacetyl)-2-cyanoaziridine-1-carboxamide

N-acetyl-N-(2-aminoacetyl)-2-cyanoaziridine-1-carboxamide (PubChem CID 54409985) has the molecular formula C8H10N4O3 and a molecular weight of 210.19 g/mol. Its IUPAC name is N-acetyl-N-(2-aminoacetyl)-2-cyanoaziridine-1-carboxamide.

Molecular Properties

Compound NameN-acetyl-N-(2-aminoacetyl)-2-cyanoaziridine-1-carboxamide
PubChem CID54409985
Molecular FormulaC8H10N4O3
Molecular Weight210.19 g/mol
Exact Mass210.08
IUPAC NameN-acetyl-N-(2-aminoacetyl)-2-cyanoaziridine-1-carboxamide
SMILESCC(=O)N(C(=O)CN)C(=O)N1CC1C#N
InChIInChI=1S/C8H10N4O3/c1-5(13)12(7(14)3-10)8(15)11-4-6(11)2-9/h6H,3-4,10H2,1H3
InChIKeyVTKXJYSPKPKWCV-UHFFFAOYSA-N
XLogP-1.35
TPSA107.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
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 N-acetyl-N-(2-aminoacetyl)-2-cyanoaziridine-1-carboxamide?
The IUPAC name of N-acetyl-N-(2-aminoacetyl)-2-cyanoaziridine-1-carboxamide (CID 54409985) is N-acetyl-N-(2-aminoacetyl)-2-cyanoaziridine-1-carboxamide.
What is the SMILES notation for N-acetyl-N-(2-aminoacetyl)-2-cyanoaziridine-1-carboxamide?
The canonical SMILES for N-acetyl-N-(2-aminoacetyl)-2-cyanoaziridine-1-carboxamide is CC(=O)N(C(=O)CN)C(=O)N1CC1C#N.
What is the InChIKey of N-acetyl-N-(2-aminoacetyl)-2-cyanoaziridine-1-carboxamide?
The InChIKey is VTKXJYSPKPKWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O3/c1-5(13)12(7(14)3-10)8(15)11-4-6(11)2-9/h6H,3-4,10H2,1H3.
What are the key properties of N-acetyl-N-(2-aminoacetyl)-2-cyanoaziridine-1-carboxamide?
N-acetyl-N-(2-aminoacetyl)-2-cyanoaziridine-1-carboxamide has a molecular weight of 210.19 g/mol, XLogP of -1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-(2-aminoacetyl)-2-cyanoaziridine-1-carboxamide is sourced from PubChem (CID 54409985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).