1,2-dimethoxyethoxyurea

C5H12N2O4 — CID 87600210

IUPAC1,2-dimethoxyethoxyurea
SMILESCOCC(OC)ONC(N)=O
InChIInChI=1S/C5H12N2O4/c1-9-3-4(10-2)11-7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)
InChIKeyNGRPUANNXHEKCV-UHFFFAOYSA-N
MW164.16 g/mol
LogP-0.79
Rot. Bonds5

About 1,2-dimethoxyethoxyurea

1,2-dimethoxyethoxyurea (PubChem CID 87600210) has the molecular formula C5H12N2O4 and a molecular weight of 164.16 g/mol. Its IUPAC name is 1,2-dimethoxyethoxyurea.

Molecular Properties

Compound Name1,2-dimethoxyethoxyurea
PubChem CID87600210
Molecular FormulaC5H12N2O4
Molecular Weight164.16 g/mol
Exact Mass164.08
IUPAC Name1,2-dimethoxyethoxyurea
SMILESCOCC(OC)ONC(N)=O
InChIInChI=1S/C5H12N2O4/c1-9-3-4(10-2)11-7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)
InChIKeyNGRPUANNXHEKCV-UHFFFAOYSA-N
XLogP-0.79
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxyethoxyurea?
The IUPAC name of 1,2-dimethoxyethoxyurea (CID 87600210) is 1,2-dimethoxyethoxyurea.
What is the SMILES notation for 1,2-dimethoxyethoxyurea?
The canonical SMILES for 1,2-dimethoxyethoxyurea is COCC(OC)ONC(N)=O.
What is the InChIKey of 1,2-dimethoxyethoxyurea?
The InChIKey is NGRPUANNXHEKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O4/c1-9-3-4(10-2)11-7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8).
What are the key properties of 1,2-dimethoxyethoxyurea?
1,2-dimethoxyethoxyurea has a molecular weight of 164.16 g/mol, XLogP of -0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxyethoxyurea is sourced from PubChem (CID 87600210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).