3-octyl-1H-imidazol-2-one

C11H20N2O — CID 103125864

IUPAC3-octyl-1H-imidazol-2-one
SMILESCCCCCCCCn1cc[nH]c1=O
InChIInChI=1S/C11H20N2O/c1-2-3-4-5-6-7-9-13-10-8-12-11(13)14/h8,10H,2-7,9H2,1H3,(H,12,14)
InChIKeyHRRJYUIMAKQLPM-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.54
Rot. Bonds7

About 3-octyl-1H-imidazol-2-one

3-octyl-1H-imidazol-2-one (PubChem CID 103125864) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-octyl-1H-imidazol-2-one.

Molecular Properties

Compound Name3-octyl-1H-imidazol-2-one
PubChem CID103125864
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name3-octyl-1H-imidazol-2-one
SMILESCCCCCCCCn1cc[nH]c1=O
InChIInChI=1S/C11H20N2O/c1-2-3-4-5-6-7-9-13-10-8-12-11(13)14/h8,10H,2-7,9H2,1H3,(H,12,14)
InChIKeyHRRJYUIMAKQLPM-UHFFFAOYSA-N
XLogP2.54
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-octyl-1H-imidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-octyl-1H-imidazol-2-one?
The IUPAC name of 3-octyl-1H-imidazol-2-one (CID 103125864) is 3-octyl-1H-imidazol-2-one.
What is the SMILES notation for 3-octyl-1H-imidazol-2-one?
The canonical SMILES for 3-octyl-1H-imidazol-2-one is CCCCCCCCn1cc[nH]c1=O.
What is the InChIKey of 3-octyl-1H-imidazol-2-one?
The InChIKey is HRRJYUIMAKQLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-2-3-4-5-6-7-9-13-10-8-12-11(13)14/h8,10H,2-7,9H2,1H3,(H,12,14).
What are the key properties of 3-octyl-1H-imidazol-2-one?
3-octyl-1H-imidazol-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-1H-imidazol-2-one is sourced from PubChem (CID 103125864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).