1-(4-hydroxybutyl)-3-methylimidazol-2-one

C8H14N2O2 — CID 80581346

IUPAC1-(4-hydroxybutyl)-3-methylimidazol-2-one
SMILESCn1ccn(CCCCO)c1=O
InChIInChI=1S/C8H14N2O2/c1-9-5-6-10(8(9)12)4-2-3-7-11/h5-6,11H,2-4,7H2,1H3
InChIKeyLUXNJCYXCUNOQJ-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.04
Rot. Bonds4

About 1-(4-hydroxybutyl)-3-methylimidazol-2-one

1-(4-hydroxybutyl)-3-methylimidazol-2-one (PubChem CID 80581346) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-(4-hydroxybutyl)-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-(4-hydroxybutyl)-3-methylimidazol-2-one
PubChem CID80581346
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name1-(4-hydroxybutyl)-3-methylimidazol-2-one
SMILESCn1ccn(CCCCO)c1=O
InChIInChI=1S/C8H14N2O2/c1-9-5-6-10(8(9)12)4-2-3-7-11/h5-6,11H,2-4,7H2,1H3
InChIKeyLUXNJCYXCUNOQJ-UHFFFAOYSA-N
XLogP-0.04
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(4-hydroxybutyl)-3-methylimidazol-2-one?
The IUPAC name of 1-(4-hydroxybutyl)-3-methylimidazol-2-one (CID 80581346) is 1-(4-hydroxybutyl)-3-methylimidazol-2-one.
What is the SMILES notation for 1-(4-hydroxybutyl)-3-methylimidazol-2-one?
The canonical SMILES for 1-(4-hydroxybutyl)-3-methylimidazol-2-one is Cn1ccn(CCCCO)c1=O.
What is the InChIKey of 1-(4-hydroxybutyl)-3-methylimidazol-2-one?
The InChIKey is LUXNJCYXCUNOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-9-5-6-10(8(9)12)4-2-3-7-11/h5-6,11H,2-4,7H2,1H3.
What are the key properties of 1-(4-hydroxybutyl)-3-methylimidazol-2-one?
1-(4-hydroxybutyl)-3-methylimidazol-2-one has a molecular weight of 170.21 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutyl)-3-methylimidazol-2-one is sourced from PubChem (CID 80581346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).