(E)-1-(1-methylimidazol-2-yl)but-2-en-1-one

C8H10N2O — CID 11845347

IUPAC(E)-1-(1-methylimidazol-2-yl)but-2-en-1-one
SMILESC/C=C/C(=O)c1nccn1C
InChIInChI=1S/C8H10N2O/c1-3-4-7(11)8-9-5-6-10(8)2/h3-6H,1-2H3/b4-3+
InChIKeyQERYCSTYXIJIHM-ONEGZZNKSA-N
MW150.18 g/mol
LogP1.18
Rot. Bonds2

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

(E)-1-(1-methylimidazol-2-yl)but-2-en-1-one (PubChem CID 11845347) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is (E)-1-(1-methylimidazol-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-methylimidazol-2-yl)but-2-en-1-one
PubChem CID11845347
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name(E)-1-(1-methylimidazol-2-yl)but-2-en-1-one
SMILESC/C=C/C(=O)c1nccn1C
InChIInChI=1S/C8H10N2O/c1-3-4-7(11)8-9-5-6-10(8)2/h3-6H,1-2H3/b4-3+
InChIKeyQERYCSTYXIJIHM-ONEGZZNKSA-N
XLogP1.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-methylimidazol-2-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(1-methylimidazol-2-yl)but-2-en-1-one (CID 11845347) is (E)-1-(1-methylimidazol-2-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(1-methylimidazol-2-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(1-methylimidazol-2-yl)but-2-en-1-one is C/C=C/C(=O)c1nccn1C.
What is the InChIKey of (E)-1-(1-methylimidazol-2-yl)but-2-en-1-one?
The InChIKey is QERYCSTYXIJIHM-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H10N2O/c1-3-4-7(11)8-9-5-6-10(8)2/h3-6H,1-2H3/b4-3+.
What are the key properties of (E)-1-(1-methylimidazol-2-yl)but-2-en-1-one?
(E)-1-(1-methylimidazol-2-yl)but-2-en-1-one has a molecular weight of 150.18 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-methylimidazol-2-yl)but-2-en-1-one is sourced from PubChem (CID 11845347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).