4-(3-methyl-2H-imidazol-1-yl)butan-2-one

C8H14N2O — CID 23115695

IUPAC4-(3-methyl-2H-imidazol-1-yl)butan-2-one
SMILESCC(=O)CCN1C=CN(C)C1
InChIInChI=1S/C8H14N2O/c1-8(11)3-4-10-6-5-9(2)7-10/h5-6H,3-4,7H2,1-2H3
InChIKeyAVKVNISAUWRUFB-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.64
Rot. Bonds3

About 4-(3-methyl-2H-imidazol-1-yl)butan-2-one

4-(3-methyl-2H-imidazol-1-yl)butan-2-one (PubChem CID 23115695) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 4-(3-methyl-2H-imidazol-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(3-methyl-2H-imidazol-1-yl)butan-2-one
PubChem CID23115695
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name4-(3-methyl-2H-imidazol-1-yl)butan-2-one
SMILESCC(=O)CCN1C=CN(C)C1
InChIInChI=1S/C8H14N2O/c1-8(11)3-4-10-6-5-9(2)7-10/h5-6H,3-4,7H2,1-2H3
InChIKeyAVKVNISAUWRUFB-UHFFFAOYSA-N
XLogP0.64
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2H-imidazol-1-yl)butan-2-one?
The IUPAC name of 4-(3-methyl-2H-imidazol-1-yl)butan-2-one (CID 23115695) is 4-(3-methyl-2H-imidazol-1-yl)butan-2-one.
What is the SMILES notation for 4-(3-methyl-2H-imidazol-1-yl)butan-2-one?
The canonical SMILES for 4-(3-methyl-2H-imidazol-1-yl)butan-2-one is CC(=O)CCN1C=CN(C)C1.
What is the InChIKey of 4-(3-methyl-2H-imidazol-1-yl)butan-2-one?
The InChIKey is AVKVNISAUWRUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-8(11)3-4-10-6-5-9(2)7-10/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 4-(3-methyl-2H-imidazol-1-yl)butan-2-one?
4-(3-methyl-2H-imidazol-1-yl)butan-2-one has a molecular weight of 154.21 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2H-imidazol-1-yl)butan-2-one is sourced from PubChem (CID 23115695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).