3-methyl-4-(3-methylbut-2-enyl)-1H-imidazol-2-one

C9H14N2O — CID 75528860

IUPAC3-methyl-4-(3-methylbut-2-enyl)-1H-imidazol-2-one
SMILESCC(C)=CCc1c[nH]c(=O)n1C
InChIInChI=1S/C9H14N2O/c1-7(2)4-5-8-6-10-9(12)11(8)3/h4,6H,5H2,1-3H3,(H,10,12)
InChIKeyOTQSIFZDYYRALC-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.22
Rot. Bonds2

About 3-methyl-4-(3-methylbut-2-enyl)-1H-imidazol-2-one

3-methyl-4-(3-methylbut-2-enyl)-1H-imidazol-2-one (PubChem CID 75528860) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-methyl-4-(3-methylbut-2-enyl)-1H-imidazol-2-one.

Molecular Properties

Compound Name3-methyl-4-(3-methylbut-2-enyl)-1H-imidazol-2-one
PubChem CID75528860
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3-methyl-4-(3-methylbut-2-enyl)-1H-imidazol-2-one
SMILESCC(C)=CCc1c[nH]c(=O)n1C
InChIInChI=1S/C9H14N2O/c1-7(2)4-5-8-6-10-9(12)11(8)3/h4,6H,5H2,1-3H3,(H,10,12)
InChIKeyOTQSIFZDYYRALC-UHFFFAOYSA-N
XLogP1.22
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methylbut-2-enyl)-1H-imidazol-2-one?
The IUPAC name of 3-methyl-4-(3-methylbut-2-enyl)-1H-imidazol-2-one (CID 75528860) is 3-methyl-4-(3-methylbut-2-enyl)-1H-imidazol-2-one.
What is the SMILES notation for 3-methyl-4-(3-methylbut-2-enyl)-1H-imidazol-2-one?
The canonical SMILES for 3-methyl-4-(3-methylbut-2-enyl)-1H-imidazol-2-one is CC(C)=CCc1c[nH]c(=O)n1C.
What is the InChIKey of 3-methyl-4-(3-methylbut-2-enyl)-1H-imidazol-2-one?
The InChIKey is OTQSIFZDYYRALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7(2)4-5-8-6-10-9(12)11(8)3/h4,6H,5H2,1-3H3,(H,10,12).
What are the key properties of 3-methyl-4-(3-methylbut-2-enyl)-1H-imidazol-2-one?
3-methyl-4-(3-methylbut-2-enyl)-1H-imidazol-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methylbut-2-enyl)-1H-imidazol-2-one is sourced from PubChem (CID 75528860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).