1-imidazol-1-ylbutane-1,3-dione

C7H8N2O2 — CID 20609300

IUPAC1-imidazol-1-ylbutane-1,3-dione
SMILESCC(=O)CC(=O)n1ccnc1
InChIInChI=1S/C7H8N2O2/c1-6(10)4-7(11)9-3-2-8-5-9/h2-3,5H,4H2,1H3
InChIKeyPQGKOTLSKNLYOV-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.50
Rot. Bonds2

About 1-imidazol-1-ylbutane-1,3-dione

1-imidazol-1-ylbutane-1,3-dione (PubChem CID 20609300) has the molecular formula C7H8N2O2 and a molecular weight of 152.15 g/mol. Its IUPAC name is 1-imidazol-1-ylbutane-1,3-dione.

Molecular Properties

Compound Name1-imidazol-1-ylbutane-1,3-dione
PubChem CID20609300
Molecular FormulaC7H8N2O2
Molecular Weight152.15 g/mol
Exact Mass152.06
IUPAC Name1-imidazol-1-ylbutane-1,3-dione
SMILESCC(=O)CC(=O)n1ccnc1
InChIInChI=1S/C7H8N2O2/c1-6(10)4-7(11)9-3-2-8-5-9/h2-3,5H,4H2,1H3
InChIKeyPQGKOTLSKNLYOV-UHFFFAOYSA-N
XLogP0.50
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-imidazol-1-ylbutane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-ylbutane-1,3-dione?
The IUPAC name of 1-imidazol-1-ylbutane-1,3-dione (CID 20609300) is 1-imidazol-1-ylbutane-1,3-dione.
What is the SMILES notation for 1-imidazol-1-ylbutane-1,3-dione?
The canonical SMILES for 1-imidazol-1-ylbutane-1,3-dione is CC(=O)CC(=O)n1ccnc1.
What is the InChIKey of 1-imidazol-1-ylbutane-1,3-dione?
The InChIKey is PQGKOTLSKNLYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2/c1-6(10)4-7(11)9-3-2-8-5-9/h2-3,5H,4H2,1H3.
What are the key properties of 1-imidazol-1-ylbutane-1,3-dione?
1-imidazol-1-ylbutane-1,3-dione has a molecular weight of 152.15 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-ylbutane-1,3-dione is sourced from PubChem (CID 20609300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).