3-acetyl-4-methyl-2-oxoimidazole-1-carbonyl chloride

C7H7ClN2O3 — CID 88824957

IUPAC3-acetyl-4-methyl-2-oxoimidazole-1-carbonyl chloride
SMILESCC(=O)n1c(C)cn(C(=O)Cl)c1=O
InChIInChI=1S/C7H7ClN2O3/c1-4-3-9(6(8)12)7(13)10(4)5(2)11/h3H,1-2H3
InChIKeyHTYUHAQJBHFICQ-UHFFFAOYSA-N
MW202.60 g/mol
LogP0.83
Rot. Bonds

About 3-acetyl-4-methyl-2-oxoimidazole-1-carbonyl chloride

3-acetyl-4-methyl-2-oxoimidazole-1-carbonyl chloride (PubChem CID 88824957) has the molecular formula C7H7ClN2O3 and a molecular weight of 202.60 g/mol. Its IUPAC name is 3-acetyl-4-methyl-2-oxoimidazole-1-carbonyl chloride.

Molecular Properties

Compound Name3-acetyl-4-methyl-2-oxoimidazole-1-carbonyl chloride
PubChem CID88824957
Molecular FormulaC7H7ClN2O3
Molecular Weight202.60 g/mol
Exact Mass202.01
IUPAC Name3-acetyl-4-methyl-2-oxoimidazole-1-carbonyl chloride
SMILESCC(=O)n1c(C)cn(C(=O)Cl)c1=O
InChIInChI=1S/C7H7ClN2O3/c1-4-3-9(6(8)12)7(13)10(4)5(2)11/h3H,1-2H3
InChIKeyHTYUHAQJBHFICQ-UHFFFAOYSA-N
XLogP0.83
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.60
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-methyl-2-oxoimidazole-1-carbonyl chloride?
The IUPAC name of 3-acetyl-4-methyl-2-oxoimidazole-1-carbonyl chloride (CID 88824957) is 3-acetyl-4-methyl-2-oxoimidazole-1-carbonyl chloride.
What is the SMILES notation for 3-acetyl-4-methyl-2-oxoimidazole-1-carbonyl chloride?
The canonical SMILES for 3-acetyl-4-methyl-2-oxoimidazole-1-carbonyl chloride is CC(=O)n1c(C)cn(C(=O)Cl)c1=O.
What is the InChIKey of 3-acetyl-4-methyl-2-oxoimidazole-1-carbonyl chloride?
The InChIKey is HTYUHAQJBHFICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O3/c1-4-3-9(6(8)12)7(13)10(4)5(2)11/h3H,1-2H3.
What are the key properties of 3-acetyl-4-methyl-2-oxoimidazole-1-carbonyl chloride?
3-acetyl-4-methyl-2-oxoimidazole-1-carbonyl chloride has a molecular weight of 202.60 g/mol, XLogP of 0.83, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-methyl-2-oxoimidazole-1-carbonyl chloride is sourced from PubChem (CID 88824957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).