3-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-1,1-dimethylurea

C8H12N4O2 — CID 23461539

IUPAC3-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCC(=O)N1CC1C#N
InChIInChI=1S/C8H12N4O2/c1-11(2)8(14)10-4-7(13)12-5-6(12)3-9/h6H,4-5H2,1-2H3,(H,10,14)
InChIKeyVBLZMFWZOCKETH-UHFFFAOYSA-N
MW196.21 g/mol
LogP-1.01
Rot. Bonds2

About 3-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-1,1-dimethylurea

3-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-1,1-dimethylurea (PubChem CID 23461539) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-1,1-dimethylurea
PubChem CID23461539
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Name3-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCC(=O)N1CC1C#N
InChIInChI=1S/C8H12N4O2/c1-11(2)8(14)10-4-7(13)12-5-6(12)3-9/h6H,4-5H2,1-2H3,(H,10,14)
InChIKeyVBLZMFWZOCKETH-UHFFFAOYSA-N
XLogP-1.01
TPSA76.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
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 3-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-1,1-dimethylurea (CID 23461539) is 3-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-1,1-dimethylurea is CN(C)C(=O)NCC(=O)N1CC1C#N.
What is the InChIKey of 3-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-1,1-dimethylurea?
The InChIKey is VBLZMFWZOCKETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-11(2)8(14)10-4-7(13)12-5-6(12)3-9/h6H,4-5H2,1-2H3,(H,10,14).
What are the key properties of 3-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-1,1-dimethylurea?
3-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-1,1-dimethylurea has a molecular weight of 196.21 g/mol, XLogP of -1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-1,1-dimethylurea is sourced from PubChem (CID 23461539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).