penta-1,4-dien-3-one;urea

C6H10N2O2 — CID 88518142

IUPACpenta-1,4-dien-3-one;urea
SMILESC=CC(=O)C=C.NC(N)=O
InChIInChI=1S/C5H6O.CH4N2O/c1-3-5(6)4-2;2-1(3)4/h3-4H,1-2H2;(H4,2,3,4)
InChIKeyHSTFOXOYMOSOGF-UHFFFAOYSA-N
MW142.16 g/mol
LogP-0.05
Rot. Bonds2

About penta-1,4-dien-3-one;urea

penta-1,4-dien-3-one;urea (PubChem CID 88518142) has the molecular formula C6H10N2O2 and a molecular weight of 142.16 g/mol. Its IUPAC name is penta-1,4-dien-3-one;urea.

Molecular Properties

Compound Namepenta-1,4-dien-3-one;urea
PubChem CID88518142
Molecular FormulaC6H10N2O2
Molecular Weight142.16 g/mol
Exact Mass142.07
IUPAC Namepenta-1,4-dien-3-one;urea
SMILESC=CC(=O)C=C.NC(N)=O
InChIInChI=1S/C5H6O.CH4N2O/c1-3-5(6)4-2;2-1(3)4/h3-4H,1-2H2;(H4,2,3,4)
InChIKeyHSTFOXOYMOSOGF-UHFFFAOYSA-N
XLogP-0.05
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methane;penta-1,4-dien-3-one
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CID 118976628
CID 118976628
prop-2-enamide iodide
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prop-2-enamide;ruthenium
CID 90254548
CID 175387410
CID 175387410
molecular hydrogen;prop-2-enamide
CID 156651584
magnesium;prop-2-enamide;dihydroxide
CID 175298952
potassium;prop-2-enamide;chloride
CID 161245795
diamino(113C)methanone
CID 636363
methanamine;prop-2-enamide;hydrate
CID 174696935
ethene-1,1-diol;prop-2-enamide
CID 174658864
carbamic acid;prop-2-enoic acid;hydrate
CID 174529556

Frequently Asked Questions

What is the IUPAC name of penta-1,4-dien-3-one;urea?
The IUPAC name of penta-1,4-dien-3-one;urea (CID 88518142) is penta-1,4-dien-3-one;urea.
What is the SMILES notation for penta-1,4-dien-3-one;urea?
The canonical SMILES for penta-1,4-dien-3-one;urea is C=CC(=O)C=C.NC(N)=O.
What is the InChIKey of penta-1,4-dien-3-one;urea?
The InChIKey is HSTFOXOYMOSOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O.CH4N2O/c1-3-5(6)4-2;2-1(3)4/h3-4H,1-2H2;(H4,2,3,4).
What are the key properties of penta-1,4-dien-3-one;urea?
penta-1,4-dien-3-one;urea has a molecular weight of 142.16 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,4-dien-3-one;urea is sourced from PubChem (CID 88518142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).