penta-1,4-diene;urea

C6H12N2O — CID 87519013

IUPACpenta-1,4-diene;urea
SMILESC=CCC=C.NC(N)=O
InChIInChI=1S/C5H8.CH4N2O/c1-3-5-4-2;2-1(3)4/h3-4H,1-2,5H2;(H4,2,3,4)
InChIKeyFPOMYDRLRQTLDH-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.77
Rot. Bonds2

About penta-1,4-diene;urea

penta-1,4-diene;urea (PubChem CID 87519013) has the molecular formula C6H12N2O and a molecular weight of 128.17 g/mol. Its IUPAC name is penta-1,4-diene;urea.

Molecular Properties

Compound Namepenta-1,4-diene;urea
PubChem CID87519013
Molecular FormulaC6H12N2O
Molecular Weight128.17 g/mol
Exact Mass128.09
IUPAC Namepenta-1,4-diene;urea
SMILESC=CCC=C.NC(N)=O
InChIInChI=1S/C5H8.CH4N2O/c1-3-5-4-2;2-1(3)4/h3-4H,1-2,5H2;(H4,2,3,4)
InChIKeyFPOMYDRLRQTLDH-UHFFFAOYSA-N
XLogP0.77
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.77
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 penta-1,4-diene;urea?
The IUPAC name of penta-1,4-diene;urea (CID 87519013) is penta-1,4-diene;urea.
What is the SMILES notation for penta-1,4-diene;urea?
The canonical SMILES for penta-1,4-diene;urea is C=CCC=C.NC(N)=O.
What is the InChIKey of penta-1,4-diene;urea?
The InChIKey is FPOMYDRLRQTLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8.CH4N2O/c1-3-5-4-2;2-1(3)4/h3-4H,1-2,5H2;(H4,2,3,4).
What are the key properties of penta-1,4-diene;urea?
penta-1,4-diene;urea has a molecular weight of 128.17 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,4-diene;urea is sourced from PubChem (CID 87519013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).