1-(1-benzyl-4-methylimidazol-2-yl)butane-1,3-dione

C15H16N2O2 — CID 175634443

IUPAC1-(1-benzyl-4-methylimidazol-2-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1nc(C)cn1Cc1ccccc1
InChIInChI=1S/C15H16N2O2/c1-11-9-17(10-13-6-4-3-5-7-13)15(16-11)14(19)8-12(2)18/h3-7,9H,8,10H2,1-2H3
InChIKeyPAZIHGLDYKYRLG-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.40
Rot. Bonds5

About 1-(1-benzyl-4-methylimidazol-2-yl)butane-1,3-dione

1-(1-benzyl-4-methylimidazol-2-yl)butane-1,3-dione (PubChem CID 175634443) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-(1-benzyl-4-methylimidazol-2-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(1-benzyl-4-methylimidazol-2-yl)butane-1,3-dione
PubChem CID175634443
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name1-(1-benzyl-4-methylimidazol-2-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1nc(C)cn1Cc1ccccc1
InChIInChI=1S/C15H16N2O2/c1-11-9-17(10-13-6-4-3-5-7-13)15(16-11)14(19)8-12(2)18/h3-7,9H,8,10H2,1-2H3
InChIKeyPAZIHGLDYKYRLG-UHFFFAOYSA-N
XLogP2.40
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-4-methylimidazol-2-yl)butane-1,3-dione?
The IUPAC name of 1-(1-benzyl-4-methylimidazol-2-yl)butane-1,3-dione (CID 175634443) is 1-(1-benzyl-4-methylimidazol-2-yl)butane-1,3-dione.
What is the SMILES notation for 1-(1-benzyl-4-methylimidazol-2-yl)butane-1,3-dione?
The canonical SMILES for 1-(1-benzyl-4-methylimidazol-2-yl)butane-1,3-dione is CC(=O)CC(=O)c1nc(C)cn1Cc1ccccc1.
What is the InChIKey of 1-(1-benzyl-4-methylimidazol-2-yl)butane-1,3-dione?
The InChIKey is PAZIHGLDYKYRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-11-9-17(10-13-6-4-3-5-7-13)15(16-11)14(19)8-12(2)18/h3-7,9H,8,10H2,1-2H3.
What are the key properties of 1-(1-benzyl-4-methylimidazol-2-yl)butane-1,3-dione?
1-(1-benzyl-4-methylimidazol-2-yl)butane-1,3-dione has a molecular weight of 256.30 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-4-methylimidazol-2-yl)butane-1,3-dione is sourced from PubChem (CID 175634443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).