1-imidazol-1-yl-2-methylprop-2-en-1-one

C7H8N2O — CID 534045

IUPAC1-imidazol-1-yl-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)n1ccnc1
InChIInChI=1S/C7H8N2O/c1-6(2)7(10)9-4-3-8-5-9/h3-5H,1H2,2H3
InChIKeyOMRBLVYISVXTDL-UHFFFAOYSA-N
MW136.15 g/mol
LogP1.10
Rot. Bonds1

About 1-imidazol-1-yl-2-methylprop-2-en-1-one

1-imidazol-1-yl-2-methylprop-2-en-1-one (PubChem CID 534045) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 1-imidazol-1-yl-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-imidazol-1-yl-2-methylprop-2-en-1-one
PubChem CID534045
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name1-imidazol-1-yl-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)n1ccnc1
InChIInChI=1S/C7H8N2O/c1-6(2)7(10)9-4-3-8-5-9/h3-5H,1H2,2H3
InChIKeyOMRBLVYISVXTDL-UHFFFAOYSA-N
XLogP1.10
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.10
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-yl-2-methylprop-2-en-1-one?
The IUPAC name of 1-imidazol-1-yl-2-methylprop-2-en-1-one (CID 534045) is 1-imidazol-1-yl-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-imidazol-1-yl-2-methylprop-2-en-1-one?
The canonical SMILES for 1-imidazol-1-yl-2-methylprop-2-en-1-one is C=C(C)C(=O)n1ccnc1.
What is the InChIKey of 1-imidazol-1-yl-2-methylprop-2-en-1-one?
The InChIKey is OMRBLVYISVXTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O/c1-6(2)7(10)9-4-3-8-5-9/h3-5H,1H2,2H3.
What are the key properties of 1-imidazol-1-yl-2-methylprop-2-en-1-one?
1-imidazol-1-yl-2-methylprop-2-en-1-one has a molecular weight of 136.15 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-yl-2-methylprop-2-en-1-one is sourced from PubChem (CID 534045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).