1-imidazol-1-ylprop-2-en-1-one

C6H6N2O — CID 22336717

IUPAC1-imidazol-1-ylprop-2-en-1-one
SMILESC=CC(=O)n1ccnc1
InChIInChI=1S/C6H6N2O/c1-2-6(9)8-4-3-7-5-8/h2-5H,1H2
InChIKeyRIDVPVAOHVMBBM-UHFFFAOYSA-N
MW122.13 g/mol
LogP0.71
Rot. Bonds1

About 1-imidazol-1-ylprop-2-en-1-one

1-imidazol-1-ylprop-2-en-1-one (PubChem CID 22336717) has the molecular formula C6H6N2O and a molecular weight of 122.13 g/mol. Its IUPAC name is 1-imidazol-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-imidazol-1-ylprop-2-en-1-one
PubChem CID22336717
Molecular FormulaC6H6N2O
Molecular Weight122.13 g/mol
Exact Mass122.05
IUPAC Name1-imidazol-1-ylprop-2-en-1-one
SMILESC=CC(=O)n1ccnc1
InChIInChI=1S/C6H6N2O/c1-2-6(9)8-4-3-7-5-8/h2-5H,1H2
InChIKeyRIDVPVAOHVMBBM-UHFFFAOYSA-N
XLogP0.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 50.71
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 1-imidazol-1-ylprop-2-en-1-one?
The IUPAC name of 1-imidazol-1-ylprop-2-en-1-one (CID 22336717) is 1-imidazol-1-ylprop-2-en-1-one.
What is the SMILES notation for 1-imidazol-1-ylprop-2-en-1-one?
The canonical SMILES for 1-imidazol-1-ylprop-2-en-1-one is C=CC(=O)n1ccnc1.
What is the InChIKey of 1-imidazol-1-ylprop-2-en-1-one?
The InChIKey is RIDVPVAOHVMBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O/c1-2-6(9)8-4-3-7-5-8/h2-5H,1H2.
What are the key properties of 1-imidazol-1-ylprop-2-en-1-one?
1-imidazol-1-ylprop-2-en-1-one has a molecular weight of 122.13 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-ylprop-2-en-1-one is sourced from PubChem (CID 22336717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).