N-[1-(2-cyanoaziridin-1-yl)-1-oxopropan-2-yl]acetamide

C8H11N3O2 — CID 23461514

IUPACN-[1-(2-cyanoaziridin-1-yl)-1-oxopropan-2-yl]acetamide
SMILESCC(=O)NC(C)C(=O)N1CC1C#N
InChIInChI=1S/C8H11N3O2/c1-5(10-6(2)12)8(13)11-4-7(11)3-9/h5,7H,4H2,1-2H3,(H,10,12)
InChIKeyHZXCKQBKQPJLTO-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.75
Rot. Bonds2

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

N-[1-(2-cyanoaziridin-1-yl)-1-oxopropan-2-yl]acetamide (PubChem CID 23461514) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is N-[1-(2-cyanoaziridin-1-yl)-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(2-cyanoaziridin-1-yl)-1-oxopropan-2-yl]acetamide
PubChem CID23461514
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC NameN-[1-(2-cyanoaziridin-1-yl)-1-oxopropan-2-yl]acetamide
SMILESCC(=O)NC(C)C(=O)N1CC1C#N
InChIInChI=1S/C8H11N3O2/c1-5(10-6(2)12)8(13)11-4-7(11)3-9/h5,7H,4H2,1-2H3,(H,10,12)
InChIKeyHZXCKQBKQPJLTO-UHFFFAOYSA-N
XLogP-0.75
TPSA72.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-(2-cyanoaziridin-1-yl)-1-oxopropan-2-yl]acetamide?
The IUPAC name of N-[1-(2-cyanoaziridin-1-yl)-1-oxopropan-2-yl]acetamide (CID 23461514) is N-[1-(2-cyanoaziridin-1-yl)-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for N-[1-(2-cyanoaziridin-1-yl)-1-oxopropan-2-yl]acetamide?
The canonical SMILES for N-[1-(2-cyanoaziridin-1-yl)-1-oxopropan-2-yl]acetamide is CC(=O)NC(C)C(=O)N1CC1C#N.
What is the InChIKey of N-[1-(2-cyanoaziridin-1-yl)-1-oxopropan-2-yl]acetamide?
The InChIKey is HZXCKQBKQPJLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-5(10-6(2)12)8(13)11-4-7(11)3-9/h5,7H,4H2,1-2H3,(H,10,12).
What are the key properties of N-[1-(2-cyanoaziridin-1-yl)-1-oxopropan-2-yl]acetamide?
N-[1-(2-cyanoaziridin-1-yl)-1-oxopropan-2-yl]acetamide has a molecular weight of 181.19 g/mol, XLogP of -0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-cyanoaziridin-1-yl)-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 23461514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).