3-hex-5-yn-3-yl-1H-imidazol-2-one

C9H12N2O — CID 103124926

IUPAC3-hex-5-yn-3-yl-1H-imidazol-2-one
SMILESC#CCC(CC)n1cc[nH]c1=O
InChIInChI=1S/C9H12N2O/c1-3-5-8(4-2)11-7-6-10-9(11)12/h1,6-8H,4-5H2,2H3,(H,10,12)
InChIKeyOASGFZHHXOYSKD-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.15
Rot. Bonds3

About 3-hex-5-yn-3-yl-1H-imidazol-2-one

3-hex-5-yn-3-yl-1H-imidazol-2-one (PubChem CID 103124926) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 3-hex-5-yn-3-yl-1H-imidazol-2-one.

Molecular Properties

Compound Name3-hex-5-yn-3-yl-1H-imidazol-2-one
PubChem CID103124926
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name3-hex-5-yn-3-yl-1H-imidazol-2-one
SMILESC#CCC(CC)n1cc[nH]c1=O
InChIInChI=1S/C9H12N2O/c1-3-5-8(4-2)11-7-6-10-9(11)12/h1,6-8H,4-5H2,2H3,(H,10,12)
InChIKeyOASGFZHHXOYSKD-UHFFFAOYSA-N
XLogP1.15
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hex-5-yn-3-yl-1H-imidazol-2-one?
The IUPAC name of 3-hex-5-yn-3-yl-1H-imidazol-2-one (CID 103124926) is 3-hex-5-yn-3-yl-1H-imidazol-2-one.
What is the SMILES notation for 3-hex-5-yn-3-yl-1H-imidazol-2-one?
The canonical SMILES for 3-hex-5-yn-3-yl-1H-imidazol-2-one is C#CCC(CC)n1cc[nH]c1=O.
What is the InChIKey of 3-hex-5-yn-3-yl-1H-imidazol-2-one?
The InChIKey is OASGFZHHXOYSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-3-5-8(4-2)11-7-6-10-9(11)12/h1,6-8H,4-5H2,2H3,(H,10,12).
What are the key properties of 3-hex-5-yn-3-yl-1H-imidazol-2-one?
3-hex-5-yn-3-yl-1H-imidazol-2-one has a molecular weight of 164.21 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-5-yn-3-yl-1H-imidazol-2-one is sourced from PubChem (CID 103124926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).