3-(4-methoxybutyl)-1H-imidazol-2-one

C8H14N2O2 — CID 103125337

IUPAC3-(4-methoxybutyl)-1H-imidazol-2-one
SMILESCOCCCCn1cc[nH]c1=O
InChIInChI=1S/C8H14N2O2/c1-12-7-3-2-5-10-6-4-9-8(10)11/h4,6H,2-3,5,7H2,1H3,(H,9,11)
InChIKeyIMSMFMMMMAULKZ-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.60
Rot. Bonds5

About 3-(4-methoxybutyl)-1H-imidazol-2-one

3-(4-methoxybutyl)-1H-imidazol-2-one (PubChem CID 103125337) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-(4-methoxybutyl)-1H-imidazol-2-one.

Molecular Properties

Compound Name3-(4-methoxybutyl)-1H-imidazol-2-one
PubChem CID103125337
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name3-(4-methoxybutyl)-1H-imidazol-2-one
SMILESCOCCCCn1cc[nH]c1=O
InChIInChI=1S/C8H14N2O2/c1-12-7-3-2-5-10-6-4-9-8(10)11/h4,6H,2-3,5,7H2,1H3,(H,9,11)
InChIKeyIMSMFMMMMAULKZ-UHFFFAOYSA-N
XLogP0.60
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxybutyl)-1H-imidazol-2-one?
The IUPAC name of 3-(4-methoxybutyl)-1H-imidazol-2-one (CID 103125337) is 3-(4-methoxybutyl)-1H-imidazol-2-one.
What is the SMILES notation for 3-(4-methoxybutyl)-1H-imidazol-2-one?
The canonical SMILES for 3-(4-methoxybutyl)-1H-imidazol-2-one is COCCCCn1cc[nH]c1=O.
What is the InChIKey of 3-(4-methoxybutyl)-1H-imidazol-2-one?
The InChIKey is IMSMFMMMMAULKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-12-7-3-2-5-10-6-4-9-8(10)11/h4,6H,2-3,5,7H2,1H3,(H,9,11).
What are the key properties of 3-(4-methoxybutyl)-1H-imidazol-2-one?
3-(4-methoxybutyl)-1H-imidazol-2-one has a molecular weight of 170.21 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxybutyl)-1H-imidazol-2-one is sourced from PubChem (CID 103125337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).