2-(hydroxymethyl)-1-(1H-imidazol-2-yl)but-3-en-1-one

C8H10N2O2 — CID 19018083

IUPAC2-(hydroxymethyl)-1-(1H-imidazol-2-yl)but-3-en-1-one
SMILESC=CC(CO)C(=O)c1ncc[nH]1
InChIInChI=1S/C8H10N2O2/c1-2-6(5-11)7(12)8-9-3-4-10-8/h2-4,6,11H,1,5H2,(H,9,10)
InChIKeyOLPBGTRAJXCATO-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.39
Rot. Bonds4

About 2-(hydroxymethyl)-1-(1H-imidazol-2-yl)but-3-en-1-one

2-(hydroxymethyl)-1-(1H-imidazol-2-yl)but-3-en-1-one (PubChem CID 19018083) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-(1H-imidazol-2-yl)but-3-en-1-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-(1H-imidazol-2-yl)but-3-en-1-one
PubChem CID19018083
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name2-(hydroxymethyl)-1-(1H-imidazol-2-yl)but-3-en-1-one
SMILESC=CC(CO)C(=O)c1ncc[nH]1
InChIInChI=1S/C8H10N2O2/c1-2-6(5-11)7(12)8-9-3-4-10-8/h2-4,6,11H,1,5H2,(H,9,10)
InChIKeyOLPBGTRAJXCATO-UHFFFAOYSA-N
XLogP0.39
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(hydroxymethyl)-1-(1H-imidazol-2-yl)but-3-en-1-one?
The IUPAC name of 2-(hydroxymethyl)-1-(1H-imidazol-2-yl)but-3-en-1-one (CID 19018083) is 2-(hydroxymethyl)-1-(1H-imidazol-2-yl)but-3-en-1-one.
What is the SMILES notation for 2-(hydroxymethyl)-1-(1H-imidazol-2-yl)but-3-en-1-one?
The canonical SMILES for 2-(hydroxymethyl)-1-(1H-imidazol-2-yl)but-3-en-1-one is C=CC(CO)C(=O)c1ncc[nH]1.
What is the InChIKey of 2-(hydroxymethyl)-1-(1H-imidazol-2-yl)but-3-en-1-one?
The InChIKey is OLPBGTRAJXCATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-2-6(5-11)7(12)8-9-3-4-10-8/h2-4,6,11H,1,5H2,(H,9,10).
What are the key properties of 2-(hydroxymethyl)-1-(1H-imidazol-2-yl)but-3-en-1-one?
2-(hydroxymethyl)-1-(1H-imidazol-2-yl)but-3-en-1-one has a molecular weight of 166.18 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-(1H-imidazol-2-yl)but-3-en-1-one is sourced from PubChem (CID 19018083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).