penta-1,2,4-triene;urea

C6H10N2O — CID 87430080

IUPACpenta-1,2,4-triene;urea
SMILESC=C=CC=C.NC(N)=O
InChIInChI=1S/C5H6.CH4N2O/c1-3-5-4-2;2-1(3)4/h3,5H,1-2H2;(H4,2,3,4)
InChIKeyDAFMUKQIPDHPCA-UHFFFAOYSA-N
MW126.16 g/mol
LogP0.54
Rot. Bonds1

About penta-1,2,4-triene;urea

penta-1,2,4-triene;urea (PubChem CID 87430080) has the molecular formula C6H10N2O and a molecular weight of 126.16 g/mol. Its IUPAC name is penta-1,2,4-triene;urea.

Molecular Properties

Compound Namepenta-1,2,4-triene;urea
PubChem CID87430080
Molecular FormulaC6H10N2O
Molecular Weight126.16 g/mol
Exact Mass126.08
IUPAC Namepenta-1,2,4-triene;urea
SMILESC=C=CC=C.NC(N)=O
InChIInChI=1S/C5H6.CH4N2O/c1-3-5-4-2;2-1(3)4/h3,5H,1-2H2;(H4,2,3,4)
InChIKeyDAFMUKQIPDHPCA-UHFFFAOYSA-N
XLogP0.54
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of penta-1,2,4-triene;urea?
The IUPAC name of penta-1,2,4-triene;urea (CID 87430080) is penta-1,2,4-triene;urea.
What is the SMILES notation for penta-1,2,4-triene;urea?
The canonical SMILES for penta-1,2,4-triene;urea is C=C=CC=C.NC(N)=O.
What is the InChIKey of penta-1,2,4-triene;urea?
The InChIKey is DAFMUKQIPDHPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6.CH4N2O/c1-3-5-4-2;2-1(3)4/h3,5H,1-2H2;(H4,2,3,4).
What are the key properties of penta-1,2,4-triene;urea?
penta-1,2,4-triene;urea has a molecular weight of 126.16 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,2,4-triene;urea is sourced from PubChem (CID 87430080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).