3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1H-imidazol-2-one

C8H14N2O3 — CID 107866926

IUPAC3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1H-imidazol-2-one
SMILESCCC(CO)(CO)n1cc[nH]c1=O
InChIInChI=1S/C8H14N2O3/c1-2-8(5-11,6-12)10-4-3-9-7(10)13/h3-4,11-12H,2,5-6H2,1H3,(H,9,13)
InChIKeySGNDQJDONMAHID-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.73
Rot. Bonds4

About 3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1H-imidazol-2-one

3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1H-imidazol-2-one (PubChem CID 107866926) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1H-imidazol-2-one
PubChem CID107866926
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1H-imidazol-2-one
SMILESCCC(CO)(CO)n1cc[nH]c1=O
InChIInChI=1S/C8H14N2O3/c1-2-8(5-11,6-12)10-4-3-9-7(10)13/h3-4,11-12H,2,5-6H2,1H3,(H,9,13)
InChIKeySGNDQJDONMAHID-UHFFFAOYSA-N
XLogP-0.73
TPSA78.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-3-(2-oxo-1H-imidazol-3-yl)butanoic acid
CID 103124399
3-(1-amino-2-methylpropan-2-yl)-1H-imidazol-2-one
CID 82416352
2-(2-oxo-1H-imidazol-3-yl)butanoic acid
CID 66960784
4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,4-triazolidine-3,5-dione
CID 107849778
3-iodo-1H-imidazol-2-one
CID 146341806
3-[2-(dimethylamino)ethyl]-1H-imidazol-2-one
CID 103125044
3-[2-(hydroxymethyl)phenyl]-1H-imidazol-2-one
CID 84662478
3-(5-hydroxypentyl)-1H-imidazol-2-one
CID 107319623
N,2,2-trimethyl-3-(2-oxo-1H-imidazol-3-yl)propanamide
CID 106276831
3-[2-(ethylaminomethyl)phenyl]-1H-imidazol-2-one
CID 103124791
4-(1,3-dihydroxy-2-methylpropan-2-yl)-1,2,4-triazolidine-3,5-dione
CID 107409960
ethenone;3-(2-hydroxyethyl)-1H-imidazol-2-one
CID 174765688

Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1H-imidazol-2-one?
The IUPAC name of 3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1H-imidazol-2-one (CID 107866926) is 3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1H-imidazol-2-one.
What is the SMILES notation for 3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1H-imidazol-2-one?
The canonical SMILES for 3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1H-imidazol-2-one is CCC(CO)(CO)n1cc[nH]c1=O.
What is the InChIKey of 3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1H-imidazol-2-one?
The InChIKey is SGNDQJDONMAHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-2-8(5-11,6-12)10-4-3-9-7(10)13/h3-4,11-12H,2,5-6H2,1H3,(H,9,13).
What are the key properties of 3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1H-imidazol-2-one?
3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1H-imidazol-2-one has a molecular weight of 186.21 g/mol, XLogP of -0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1H-imidazol-2-one is sourced from PubChem (CID 107866926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).