3-hydroxy-1-(1-methylimidazol-2-yl)butan-1-one

C8H12N2O2 — CID 46856530

IUPAC3-hydroxy-1-(1-methylimidazol-2-yl)butan-1-one
SMILESCC(O)CC(=O)c1nccn1C
InChIInChI=1S/C8H12N2O2/c1-6(11)5-7(12)8-9-3-4-10(8)2/h3-4,6,11H,5H2,1-2H3
InChIKeyXGBSKHPFFAREEK-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.37
Rot. Bonds3

About 3-hydroxy-1-(1-methylimidazol-2-yl)butan-1-one

3-hydroxy-1-(1-methylimidazol-2-yl)butan-1-one (PubChem CID 46856530) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-hydroxy-1-(1-methylimidazol-2-yl)butan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-(1-methylimidazol-2-yl)butan-1-one
PubChem CID46856530
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-hydroxy-1-(1-methylimidazol-2-yl)butan-1-one
SMILESCC(O)CC(=O)c1nccn1C
InChIInChI=1S/C8H12N2O2/c1-6(11)5-7(12)8-9-3-4-10(8)2/h3-4,6,11H,5H2,1-2H3
InChIKeyXGBSKHPFFAREEK-UHFFFAOYSA-N
XLogP0.37
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(1-methyl-1H-imidazol-2-yl)-3-oxopropanoate
CID 58066133
4,4,4-Trifluoro-3-hydroxy-1-(1-methylimidazol-2-yl)butan-1-one
CID 178337121
1-(1-Methyl-1H-imidazol-2-yl)-pentan-1-one
CID 557659
(S)-3-Hydroxy-4,4-dimethyl-1-(1-methyl-1H-imidazol-2-yl)pentan-1-one
CID 46856532
3-Hydroxy-1-(1-methyl-1H-imidazol-2-yl)octan-1-one
CID 46856533
(R)-3-Hydroxy-4,4-dimethyl-1-(1-methyl-1H-imidazol-2-yl)pentan-1-one
CID 46856535
3-Hydroxy-1-(1-isopropyl-1H-imidazol-2-yl)-1-butanone
CID 46856536
3-Hydroxy-4-methyl-1-(1-methyl-1H-imidazol-2-yl)pentan-1-one
CID 46856542
3-Methoxy-1-(1-methylimidazol-2-yl)butan-1-one
CID 104249550
(R,R)-2-Deutero-3-hydroxy-4,4-dimethyl-1-(1-methyl-1H-imidazol-2-yl)pentan-1-one
CID 138962699
(S,R)-2-Deutero-3-hydroxy-4,4-dimethyl-1-(1-methyl-1H-imidazol-2-yl)pentan-1-one
CID 138962715
3-Ethoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-1-one
CID 155935176

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(1-methylimidazol-2-yl)butan-1-one?
The IUPAC name of 3-hydroxy-1-(1-methylimidazol-2-yl)butan-1-one (CID 46856530) is 3-hydroxy-1-(1-methylimidazol-2-yl)butan-1-one.
What is the SMILES notation for 3-hydroxy-1-(1-methylimidazol-2-yl)butan-1-one?
The canonical SMILES for 3-hydroxy-1-(1-methylimidazol-2-yl)butan-1-one is CC(O)CC(=O)c1nccn1C.
What is the InChIKey of 3-hydroxy-1-(1-methylimidazol-2-yl)butan-1-one?
The InChIKey is XGBSKHPFFAREEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-6(11)5-7(12)8-9-3-4-10(8)2/h3-4,6,11H,5H2,1-2H3.
What are the key properties of 3-hydroxy-1-(1-methylimidazol-2-yl)butan-1-one?
3-hydroxy-1-(1-methylimidazol-2-yl)butan-1-one has a molecular weight of 168.20 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(1-methylimidazol-2-yl)butan-1-one is sourced from PubChem (CID 46856530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).