pent-4-en-2-ylurea

C6H12N2O — CID 115633510

IUPACpent-4-en-2-ylurea
SMILESC=CCC(C)NC(N)=O
InChIInChI=1S/C6H12N2O/c1-3-4-5(2)8-6(7)9/h3,5H,1,4H2,2H3,(H3,7,8,9)
InChIKeyXQDDOHMBSCCRMP-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.62
Rot. Bonds3

About pent-4-en-2-ylurea

pent-4-en-2-ylurea (PubChem CID 115633510) has the molecular formula C6H12N2O and a molecular weight of 128.17 g/mol. Its IUPAC name is pent-4-en-2-ylurea.

Molecular Properties

Compound Namepent-4-en-2-ylurea
PubChem CID115633510
Molecular FormulaC6H12N2O
Molecular Weight128.17 g/mol
Exact Mass128.09
IUPAC Namepent-4-en-2-ylurea
SMILESC=CCC(C)NC(N)=O
InChIInChI=1S/C6H12N2O/c1-3-4-5(2)8-6(7)9/h3,5H,1,4H2,2H3,(H3,7,8,9)
InChIKeyXQDDOHMBSCCRMP-UHFFFAOYSA-N
XLogP0.62
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pent-4-en-2-ylurea?
The IUPAC name of pent-4-en-2-ylurea (CID 115633510) is pent-4-en-2-ylurea.
What is the SMILES notation for pent-4-en-2-ylurea?
The canonical SMILES for pent-4-en-2-ylurea is C=CCC(C)NC(N)=O.
What is the InChIKey of pent-4-en-2-ylurea?
The InChIKey is XQDDOHMBSCCRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O/c1-3-4-5(2)8-6(7)9/h3,5H,1,4H2,2H3,(H3,7,8,9).
What are the key properties of pent-4-en-2-ylurea?
pent-4-en-2-ylurea has a molecular weight of 128.17 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-en-2-ylurea is sourced from PubChem (CID 115633510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).