2-butyl-4,4-dimethyl-1H-imidazol-5-one

C9H16N2O — CID 15745372

IUPAC2-butyl-4,4-dimethyl-1H-imidazol-5-one
SMILESCCCCC1=NC(C)(C)C(=O)N1
InChIInChI=1S/C9H16N2O/c1-4-5-6-7-10-8(12)9(2,3)11-7/h4-6H2,1-3H3,(H,10,11,12)
InChIKeyUTSKAQLJCLJSDV-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.48
Rot. Bonds3

About 2-butyl-4,4-dimethyl-1H-imidazol-5-one

2-butyl-4,4-dimethyl-1H-imidazol-5-one (PubChem CID 15745372) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-butyl-4,4-dimethyl-1H-imidazol-5-one.

Molecular Properties

Compound Name2-butyl-4,4-dimethyl-1H-imidazol-5-one
PubChem CID15745372
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name2-butyl-4,4-dimethyl-1H-imidazol-5-one
SMILESCCCCC1=NC(C)(C)C(=O)N1
InChIInChI=1S/C9H16N2O/c1-4-5-6-7-10-8(12)9(2,3)11-7/h4-6H2,1-3H3,(H,10,11,12)
InChIKeyUTSKAQLJCLJSDV-UHFFFAOYSA-N
XLogP1.48
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4,4-dimethyl-1H-imidazol-5-one?
The IUPAC name of 2-butyl-4,4-dimethyl-1H-imidazol-5-one (CID 15745372) is 2-butyl-4,4-dimethyl-1H-imidazol-5-one.
What is the SMILES notation for 2-butyl-4,4-dimethyl-1H-imidazol-5-one?
The canonical SMILES for 2-butyl-4,4-dimethyl-1H-imidazol-5-one is CCCCC1=NC(C)(C)C(=O)N1.
What is the InChIKey of 2-butyl-4,4-dimethyl-1H-imidazol-5-one?
The InChIKey is UTSKAQLJCLJSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-4-5-6-7-10-8(12)9(2,3)11-7/h4-6H2,1-3H3,(H,10,11,12).
What are the key properties of 2-butyl-4,4-dimethyl-1H-imidazol-5-one?
2-butyl-4,4-dimethyl-1H-imidazol-5-one has a molecular weight of 168.24 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4,4-dimethyl-1H-imidazol-5-one is sourced from PubChem (CID 15745372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).