acetyl acetate;2-methyl-1H-imidazole

C8H12N2O3 — CID 174834848

IUPACacetyl acetate;2-methyl-1H-imidazole
SMILESCC(=O)OC(C)=O.Cc1ncc[nH]1
InChIInChI=1S/C4H6N2.C4H6O3/c1-4-5-2-3-6-4;1-3(5)7-4(2)6/h2-3H,1H3,(H,5,6);1-2H3
InChIKeyWZYFSDSWGONJAT-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.81
Rot. Bonds

About acetyl acetate;2-methyl-1H-imidazole

acetyl acetate;2-methyl-1H-imidazole (PubChem CID 174834848) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is acetyl acetate;2-methyl-1H-imidazole.

Molecular Properties

Compound Nameacetyl acetate;2-methyl-1H-imidazole
PubChem CID174834848
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Nameacetyl acetate;2-methyl-1H-imidazole
SMILESCC(=O)OC(C)=O.Cc1ncc[nH]1
InChIInChI=1S/C4H6N2.C4H6O3/c1-4-5-2-3-6-4;1-3(5)7-4(2)6/h2-3H,1H3,(H,5,6);1-2H3
InChIKeyWZYFSDSWGONJAT-UHFFFAOYSA-N
XLogP0.81
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.81
H-Bond Donors ≤ 51
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 acetyl acetate;2-methyl-1H-imidazole?
The IUPAC name of acetyl acetate;2-methyl-1H-imidazole (CID 174834848) is acetyl acetate;2-methyl-1H-imidazole.
What is the SMILES notation for acetyl acetate;2-methyl-1H-imidazole?
The canonical SMILES for acetyl acetate;2-methyl-1H-imidazole is CC(=O)OC(C)=O.Cc1ncc[nH]1.
What is the InChIKey of acetyl acetate;2-methyl-1H-imidazole?
The InChIKey is WZYFSDSWGONJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.C4H6O3/c1-4-5-2-3-6-4;1-3(5)7-4(2)6/h2-3H,1H3,(H,5,6);1-2H3.
What are the key properties of acetyl acetate;2-methyl-1H-imidazole?
acetyl acetate;2-methyl-1H-imidazole has a molecular weight of 184.19 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;2-methyl-1H-imidazole is sourced from PubChem (CID 174834848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).