2-acetamido-N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide

C9H12N4O3 — CID 23461529

IUPAC2-acetamido-N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)NCC(=O)N1CC1C#N
InChIInChI=1S/C9H12N4O3/c1-6(14)11-3-8(15)12-4-9(16)13-5-7(13)2-10/h7H,3-5H2,1H3,(H,11,14)(H,12,15)
InChIKeyMBOAUNLRLRFZRU-UHFFFAOYSA-N
MW224.22 g/mol
LogP-2.03
Rot. Bonds4

About 2-acetamido-N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide

2-acetamido-N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide (PubChem CID 23461529) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-acetamido-N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-acetamido-N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide
PubChem CID23461529
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name2-acetamido-N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)NCC(=O)N1CC1C#N
InChIInChI=1S/C9H12N4O3/c1-6(14)11-3-8(15)12-4-9(16)13-5-7(13)2-10/h7H,3-5H2,1H3,(H,11,14)(H,12,15)
InChIKeyMBOAUNLRLRFZRU-UHFFFAOYSA-N
XLogP-2.03
TPSA102.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-2.03
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 2-acetamido-N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide?
The IUPAC name of 2-acetamido-N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide (CID 23461529) is 2-acetamido-N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide.
What is the SMILES notation for 2-acetamido-N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide?
The canonical SMILES for 2-acetamido-N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide is CC(=O)NCC(=O)NCC(=O)N1CC1C#N.
What is the InChIKey of 2-acetamido-N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide?
The InChIKey is MBOAUNLRLRFZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-6(14)11-3-8(15)12-4-9(16)13-5-7(13)2-10/h7H,3-5H2,1H3,(H,11,14)(H,12,15).
What are the key properties of 2-acetamido-N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide?
2-acetamido-N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide has a molecular weight of 224.22 g/mol, XLogP of -2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide is sourced from PubChem (CID 23461529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).