but-3-en-2-ylideneurea

C5H8N2O — CID 90842412

IUPACbut-3-en-2-ylideneurea
SMILESC=CC(C)=NC(N)=O
InChIInChI=1S/C5H8N2O/c1-3-4(2)7-5(6)8/h3H,1H2,2H3,(H2,6,8)
InChIKeyZLTIFZKONVIFPI-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.71
Rot. Bonds1

About but-3-en-2-ylideneurea

but-3-en-2-ylideneurea (PubChem CID 90842412) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is but-3-en-2-ylideneurea.

Molecular Properties

Compound Namebut-3-en-2-ylideneurea
PubChem CID90842412
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC Namebut-3-en-2-ylideneurea
SMILESC=CC(C)=NC(N)=O
InChIInChI=1S/C5H8N2O/c1-3-4(2)7-5(6)8/h3H,1H2,2H3,(H2,6,8)
InChIKeyZLTIFZKONVIFPI-UHFFFAOYSA-N
XLogP0.71
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-3-en-2-ylideneurea?
The IUPAC name of but-3-en-2-ylideneurea (CID 90842412) is but-3-en-2-ylideneurea.
What is the SMILES notation for but-3-en-2-ylideneurea?
The canonical SMILES for but-3-en-2-ylideneurea is C=CC(C)=NC(N)=O.
What is the InChIKey of but-3-en-2-ylideneurea?
The InChIKey is ZLTIFZKONVIFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O/c1-3-4(2)7-5(6)8/h3H,1H2,2H3,(H2,6,8).
What are the key properties of but-3-en-2-ylideneurea?
but-3-en-2-ylideneurea has a molecular weight of 112.13 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-ylideneurea is sourced from PubChem (CID 90842412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).