4-(2-cyanoaziridin-1-yl)-4-oxobutanamide

C7H9N3O2 — CID 23461500

IUPAC4-(2-cyanoaziridin-1-yl)-4-oxobutanamide
SMILESN#CC1CN1C(=O)CCC(N)=O
InChIInChI=1S/C7H9N3O2/c8-3-5-4-10(5)7(12)2-1-6(9)11/h5H,1-2,4H2,(H2,9,11)
InChIKeyKRAUWLQHQWSOOC-UHFFFAOYSA-N
MW167.17 g/mol
LogP-1.01
Rot. Bonds3

About 4-(2-cyanoaziridin-1-yl)-4-oxobutanamide

4-(2-cyanoaziridin-1-yl)-4-oxobutanamide (PubChem CID 23461500) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is 4-(2-cyanoaziridin-1-yl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(2-cyanoaziridin-1-yl)-4-oxobutanamide
PubChem CID23461500
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name4-(2-cyanoaziridin-1-yl)-4-oxobutanamide
SMILESN#CC1CN1C(=O)CCC(N)=O
InChIInChI=1S/C7H9N3O2/c8-3-5-4-10(5)7(12)2-1-6(9)11/h5H,1-2,4H2,(H2,9,11)
InChIKeyKRAUWLQHQWSOOC-UHFFFAOYSA-N
XLogP-1.01
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 5-1.01
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 4-(2-cyanoaziridin-1-yl)-4-oxobutanamide?
The IUPAC name of 4-(2-cyanoaziridin-1-yl)-4-oxobutanamide (CID 23461500) is 4-(2-cyanoaziridin-1-yl)-4-oxobutanamide.
What is the SMILES notation for 4-(2-cyanoaziridin-1-yl)-4-oxobutanamide?
The canonical SMILES for 4-(2-cyanoaziridin-1-yl)-4-oxobutanamide is N#CC1CN1C(=O)CCC(N)=O.
What is the InChIKey of 4-(2-cyanoaziridin-1-yl)-4-oxobutanamide?
The InChIKey is KRAUWLQHQWSOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c8-3-5-4-10(5)7(12)2-1-6(9)11/h5H,1-2,4H2,(H2,9,11).
What are the key properties of 4-(2-cyanoaziridin-1-yl)-4-oxobutanamide?
4-(2-cyanoaziridin-1-yl)-4-oxobutanamide has a molecular weight of 167.17 g/mol, XLogP of -1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoaziridin-1-yl)-4-oxobutanamide is sourced from PubChem (CID 23461500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).