(E)-1-hydroxy-4-(1-methylimidazol-2-yl)but-3-en-2-one

C8H10N2O2 — CID 134316804

IUPAC(E)-1-hydroxy-4-(1-methylimidazol-2-yl)but-3-en-2-one
SMILESCn1ccnc1/C=C/C(=O)CO
InChIInChI=1S/C8H10N2O2/c1-10-5-4-9-8(10)3-2-7(12)6-11/h2-5,11H,6H2,1H3/b3-2+
InChIKeyGLVQTGQFTPQCHM-NSCUHMNNSA-N
MW166.18 g/mol
LogP-0.01
Rot. Bonds3

About (E)-1-hydroxy-4-(1-methylimidazol-2-yl)but-3-en-2-one

(E)-1-hydroxy-4-(1-methylimidazol-2-yl)but-3-en-2-one (PubChem CID 134316804) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is (E)-1-hydroxy-4-(1-methylimidazol-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-hydroxy-4-(1-methylimidazol-2-yl)but-3-en-2-one
PubChem CID134316804
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name(E)-1-hydroxy-4-(1-methylimidazol-2-yl)but-3-en-2-one
SMILESCn1ccnc1/C=C/C(=O)CO
InChIInChI=1S/C8H10N2O2/c1-10-5-4-9-8(10)3-2-7(12)6-11/h2-5,11H,6H2,1H3/b3-2+
InChIKeyGLVQTGQFTPQCHM-NSCUHMNNSA-N
XLogP-0.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-7-(1-methylimidazol-2-yl)hept-6-ene-2,5-dione
CID 90338930
4-(1-methylimidazol-2-yl)but-3-en-1-ol
CID 170475975
3-(1-methylimidazol-2-yl)prop-2-enal
CID 131852628
4-(1-methylimidazol-2-yl)but-3-ene-1-thiol
CID 170477706
1-methyl-2-prop-1-enylimidazole;hydroiodide
CID 175574352
methyl 4-[(E)-2-(1-methylimidazol-2-yl)ethenyl]benzoate
CID 67046521
2-(3-azidoprop-1-enyl)-1-methylimidazole
CID 169461225
4-(1-methylimidazol-2-yl)but-2-enoic acid;hydrochloride
CID 175076990
(E)-4-(4-aminophenyl)-1-(1-methylimidazol-2-yl)but-3-en-2-one
CID 116605766
3-[(1E,4E)-5-(1-methylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one
CID 122192025
4-(1-methylimidazol-2-yl)sulfanylbut-2-enoic acid
CID 76940660
ethyl 4-methyl-2-[(E)-2-(1-methylimidazol-2-yl)ethenyl]-1,3-thiazole-5-carboxylate
CID 56825366

Frequently Asked Questions

What is the IUPAC name of (E)-1-hydroxy-4-(1-methylimidazol-2-yl)but-3-en-2-one?
The IUPAC name of (E)-1-hydroxy-4-(1-methylimidazol-2-yl)but-3-en-2-one (CID 134316804) is (E)-1-hydroxy-4-(1-methylimidazol-2-yl)but-3-en-2-one.
What is the SMILES notation for (E)-1-hydroxy-4-(1-methylimidazol-2-yl)but-3-en-2-one?
The canonical SMILES for (E)-1-hydroxy-4-(1-methylimidazol-2-yl)but-3-en-2-one is Cn1ccnc1/C=C/C(=O)CO.
What is the InChIKey of (E)-1-hydroxy-4-(1-methylimidazol-2-yl)but-3-en-2-one?
The InChIKey is GLVQTGQFTPQCHM-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-10-5-4-9-8(10)3-2-7(12)6-11/h2-5,11H,6H2,1H3/b3-2+.
What are the key properties of (E)-1-hydroxy-4-(1-methylimidazol-2-yl)but-3-en-2-one?
(E)-1-hydroxy-4-(1-methylimidazol-2-yl)but-3-en-2-one has a molecular weight of 166.18 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-hydroxy-4-(1-methylimidazol-2-yl)but-3-en-2-one is sourced from PubChem (CID 134316804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).