N-hydroxy-N-(butyn-2-yl)urea

HCID 19963264

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: C#CC(C)N(O)C(N)=O
InChIKey: IVSHIKQOYOZOFK-UHFFFAOYSA-N
Molecular formula: C5H8N2O2
Average molar mass: 128.13 g/mol

Names & identifiers

Preferred name: N-hydroxy-N-(butyn-2-yl)urea
IUPAC: 1-but-3-yn-2-yl-1-hydroxyurea

Names & synonyms

SCHEMBL8304499N-hydroxy-N-(butyn-2-yl)ureaN-(3-butyn-2-yl)N-hydroxyureaIVSHIKQOYOZOFK-UHFFFAOYSA-NN-hydroxy-N-(3-butyn-2-yl)ureaAKOS006337980

Database identifiers

PubChem CID: 19963264
Nikkaji: J866.872H

Properties

Computed structural properties

XLogP: -0.8
Topological polar surface area: 66.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 158

Related reactions

7 records

New reaction record

HRID 52167As productuspto-grants-1997_04

HRID 52171As reactantuspto-grants-1997_04

HRID 166254As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 682069As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1720439As productuspto-grants-1996_04

HRID 1720440As reactantuspto-grants-1996_04

HRID 1720441As reactantuspto-grants-1996_04

Compound notes

Loading…