[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]urea

C6H8N4O2 — CID 23461470

IUPAC[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]urea
SMILESN#CC1CN1C(=O)CNC(N)=O
InChIInChI=1S/C6H8N4O2/c7-1-4-3-10(4)5(11)2-9-6(8)12/h4H,2-3H2,(H3,8,9,12)
InChIKeyIIQZCKLCQGAENU-UHFFFAOYSA-N
MW168.16 g/mol
LogP-1.61
Rot. Bonds2

About [2-(2-cyanoaziridin-1-yl)-2-oxoethyl]urea

[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]urea (PubChem CID 23461470) has the molecular formula C6H8N4O2 and a molecular weight of 168.16 g/mol. Its IUPAC name is [2-(2-cyanoaziridin-1-yl)-2-oxoethyl]urea.

Molecular Properties

Compound Name[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]urea
PubChem CID23461470
Molecular FormulaC6H8N4O2
Molecular Weight168.16 g/mol
Exact Mass168.06
IUPAC Name[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]urea
SMILESN#CC1CN1C(=O)CNC(N)=O
InChIInChI=1S/C6H8N4O2/c7-1-4-3-10(4)5(11)2-9-6(8)12/h4H,2-3H2,(H3,8,9,12)
InChIKeyIIQZCKLCQGAENU-UHFFFAOYSA-N
XLogP-1.61
TPSA98.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
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 [2-(2-cyanoaziridin-1-yl)-2-oxoethyl]urea?
The IUPAC name of [2-(2-cyanoaziridin-1-yl)-2-oxoethyl]urea (CID 23461470) is [2-(2-cyanoaziridin-1-yl)-2-oxoethyl]urea.
What is the SMILES notation for [2-(2-cyanoaziridin-1-yl)-2-oxoethyl]urea?
The canonical SMILES for [2-(2-cyanoaziridin-1-yl)-2-oxoethyl]urea is N#CC1CN1C(=O)CNC(N)=O.
What is the InChIKey of [2-(2-cyanoaziridin-1-yl)-2-oxoethyl]urea?
The InChIKey is IIQZCKLCQGAENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O2/c7-1-4-3-10(4)5(11)2-9-6(8)12/h4H,2-3H2,(H3,8,9,12).
What are the key properties of [2-(2-cyanoaziridin-1-yl)-2-oxoethyl]urea?
[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]urea has a molecular weight of 168.16 g/mol, XLogP of -1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoaziridin-1-yl)-2-oxoethyl]urea is sourced from PubChem (CID 23461470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).