3-oxopropylurea

C4H8N2O2 — CID 19690463

IUPAC3-oxopropylurea
SMILESNC(=O)NCCC=O
InChIInChI=1S/C4H8N2O2/c5-4(8)6-2-1-3-7/h3H,1-2H2,(H3,5,6,8)
InChIKeyBCRYDWHOCMGFDI-UHFFFAOYSA-N
MW116.12 g/mol
LogP-0.76
Rot. Bonds3

About 3-oxopropylurea

3-oxopropylurea (PubChem CID 19690463) has the molecular formula C4H8N2O2 and a molecular weight of 116.12 g/mol. Its IUPAC name is 3-oxopropylurea.

Molecular Properties

Compound Name3-oxopropylurea
PubChem CID19690463
Molecular FormulaC4H8N2O2
Molecular Weight116.12 g/mol
Exact Mass116.06
IUPAC Name3-oxopropylurea
SMILESNC(=O)NCCC=O
InChIInChI=1S/C4H8N2O2/c5-4(8)6-2-1-3-7/h3H,1-2H2,(H3,5,6,8)
InChIKeyBCRYDWHOCMGFDI-UHFFFAOYSA-N
XLogP-0.76
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxopropylurea?
The IUPAC name of 3-oxopropylurea (CID 19690463) is 3-oxopropylurea.
What is the SMILES notation for 3-oxopropylurea?
The canonical SMILES for 3-oxopropylurea is NC(=O)NCCC=O.
What is the InChIKey of 3-oxopropylurea?
The InChIKey is BCRYDWHOCMGFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O2/c5-4(8)6-2-1-3-7/h3H,1-2H2,(H3,5,6,8).
What are the key properties of 3-oxopropylurea?
3-oxopropylurea has a molecular weight of 116.12 g/mol, XLogP of -0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopropylurea is sourced from PubChem (CID 19690463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).