(E)-1-imidazol-1-ylpent-3-en-1-one

C8H10N2O — CID 59547586

IUPAC(E)-1-imidazol-1-ylpent-3-en-1-one
SMILESC/C=C/CC(=O)n1ccnc1
InChIInChI=1S/C8H10N2O/c1-2-3-4-8(11)10-6-5-9-7-10/h2-3,5-7H,4H2,1H3/b3-2+
InChIKeyQPGQSAGKAIMROK-NSCUHMNNSA-N
MW150.18 g/mol
LogP1.49
Rot. Bonds2

About (E)-1-imidazol-1-ylpent-3-en-1-one

(E)-1-imidazol-1-ylpent-3-en-1-one (PubChem CID 59547586) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is (E)-1-imidazol-1-ylpent-3-en-1-one.

Molecular Properties

Compound Name(E)-1-imidazol-1-ylpent-3-en-1-one
PubChem CID59547586
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name(E)-1-imidazol-1-ylpent-3-en-1-one
SMILESC/C=C/CC(=O)n1ccnc1
InChIInChI=1S/C8H10N2O/c1-2-3-4-8(11)10-6-5-9-7-10/h2-3,5-7H,4H2,1H3/b3-2+
InChIKeyQPGQSAGKAIMROK-NSCUHMNNSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 50
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 (E)-1-imidazol-1-ylpent-3-en-1-one?
The IUPAC name of (E)-1-imidazol-1-ylpent-3-en-1-one (CID 59547586) is (E)-1-imidazol-1-ylpent-3-en-1-one.
What is the SMILES notation for (E)-1-imidazol-1-ylpent-3-en-1-one?
The canonical SMILES for (E)-1-imidazol-1-ylpent-3-en-1-one is C/C=C/CC(=O)n1ccnc1.
What is the InChIKey of (E)-1-imidazol-1-ylpent-3-en-1-one?
The InChIKey is QPGQSAGKAIMROK-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H10N2O/c1-2-3-4-8(11)10-6-5-9-7-10/h2-3,5-7H,4H2,1H3/b3-2+.
What are the key properties of (E)-1-imidazol-1-ylpent-3-en-1-one?
(E)-1-imidazol-1-ylpent-3-en-1-one has a molecular weight of 150.18 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-imidazol-1-ylpent-3-en-1-one is sourced from PubChem (CID 59547586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).