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

C7H9N3O2 — CID 23461517

IUPACN-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CC1C#N
InChIInChI=1S/C7H9N3O2/c1-5(11)9-3-7(12)10-4-6(10)2-8/h6H,3-4H2,1H3,(H,9,11)
InChIKeyQNRXYXNBFQBMDH-UHFFFAOYSA-N
MW167.17 g/mol
LogP-1.14
Rot. Bonds2

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

N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide (PubChem CID 23461517) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide
PubChem CID23461517
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC NameN-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CC1C#N
InChIInChI=1S/C7H9N3O2/c1-5(11)9-3-7(12)10-4-6(10)2-8/h6H,3-4H2,1H3,(H,9,11)
InChIKeyQNRXYXNBFQBMDH-UHFFFAOYSA-N
XLogP-1.14
TPSA72.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 5-1.14
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-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide?
The IUPAC name of N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide (CID 23461517) is N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide.
What is the SMILES notation for N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide?
The canonical SMILES for N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide is CC(=O)NCC(=O)N1CC1C#N.
What is the InChIKey of N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide?
The InChIKey is QNRXYXNBFQBMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-5(11)9-3-7(12)10-4-6(10)2-8/h6H,3-4H2,1H3,(H,9,11).
What are the key properties of N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide?
N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide has a molecular weight of 167.17 g/mol, XLogP of -1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]acetamide is sourced from PubChem (CID 23461517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).