Methural

C₃H₈N₂O₃ — CID 8827

About Methural

Methural (PubChem CID 8827) has the molecular formula C₃H₈N₂O₃ and a molecular weight of 120.11 g/mol. Its IUPAC name is 1,3-bis(hydroxymethyl)urea.

Molecular Properties

• Compound Name: Methural
• PubChem CID: 8827
• Molecular Formula: C₃H₈N₂O₃
• Molecular Weight: 120.11 g/mol
• Exact Mass: 120.05
• IUPAC Name: 1,3-bis(hydroxymethyl)urea
• SMILES: O=C(NCO)NCO
• InChI: InChI=1S/C3H8N2O3/c6-1-4-3(8)5-2-7/h6-7H,1-2H2,(H2,4,5,8)
• InChIKey: QUBQYFYWUJJAAK-UHFFFAOYSA-N
• XLogP: -1.81
• TPSA: 81.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 8
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	120.11
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methural?

The IUPAC name of Methural (CID 8827) is 1,3-bis(hydroxymethyl)urea.

What is the SMILES notation for Methural?

The canonical SMILES for Methural is O=C(NCO)NCO.

What is the InChIKey of Methural?

The InChIKey is QUBQYFYWUJJAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N2O3/c6-1-4-3(8)5-2-7/h6-7H,1-2H2,(H2,4,5,8).

What are the key properties of Methural?

Methural has a molecular weight of 120.11 g/mol, XLogP of -1.81, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methural is sourced from PubChem (CID 8827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8827 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3414 — approved-drug record (CC BY-SA 4.0)

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