1,2,2-trimethoxyethylurea

C6H14N2O4 — CID 88631677

IUPAC1,2,2-trimethoxyethylurea
SMILESCOC(NC(N)=O)C(OC)OC
InChIInChI=1S/C6H14N2O4/c1-10-4(8-6(7)9)5(11-2)12-3/h4-5H,1-3H3,(H3,7,8,9)
InChIKeyLGQIYAMMMFEXMN-UHFFFAOYSA-N
MW178.19 g/mol
LogP-0.75
Rot. Bonds5

About 1,2,2-trimethoxyethylurea

1,2,2-trimethoxyethylurea (PubChem CID 88631677) has the molecular formula C6H14N2O4 and a molecular weight of 178.19 g/mol. Its IUPAC name is 1,2,2-trimethoxyethylurea.

Molecular Properties

Compound Name1,2,2-trimethoxyethylurea
PubChem CID88631677
Molecular FormulaC6H14N2O4
Molecular Weight178.19 g/mol
Exact Mass178.10
IUPAC Name1,2,2-trimethoxyethylurea
SMILESCOC(NC(N)=O)C(OC)OC
InChIInChI=1S/C6H14N2O4/c1-10-4(8-6(7)9)5(11-2)12-3/h4-5H,1-3H3,(H3,7,8,9)
InChIKeyLGQIYAMMMFEXMN-UHFFFAOYSA-N
XLogP-0.75
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,2-trimethoxyethylurea?
The IUPAC name of 1,2,2-trimethoxyethylurea (CID 88631677) is 1,2,2-trimethoxyethylurea.
What is the SMILES notation for 1,2,2-trimethoxyethylurea?
The canonical SMILES for 1,2,2-trimethoxyethylurea is COC(NC(N)=O)C(OC)OC.
What is the InChIKey of 1,2,2-trimethoxyethylurea?
The InChIKey is LGQIYAMMMFEXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O4/c1-10-4(8-6(7)9)5(11-2)12-3/h4-5H,1-3H3,(H3,7,8,9).
What are the key properties of 1,2,2-trimethoxyethylurea?
1,2,2-trimethoxyethylurea has a molecular weight of 178.19 g/mol, XLogP of -0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trimethoxyethylurea is sourced from PubChem (CID 88631677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).