1-(3-methylimidazol-3-ium-1-yl)ethanone chloride

C6H9ClN2O — CID 13481241

IUPAC1-(3-methylimidazol-3-ium-1-yl)ethanone chloride
SMILESCC(=O)n1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C6H9N2O.ClH/c1-6(9)8-4-3-7(2)5-8;/h3-5H,1-2H3;1H/q+1;/p-1
InChIKeyFBTUXCXGICFNNF-UHFFFAOYSA-M
MW160.60 g/mol
LogP-3.02
Rot. Bonds

About 1-(3-methylimidazol-3-ium-1-yl)ethanone chloride

1-(3-methylimidazol-3-ium-1-yl)ethanone chloride (PubChem CID 13481241) has the molecular formula C6H9ClN2O and a molecular weight of 160.60 g/mol. Its IUPAC name is 1-(3-methylimidazol-3-ium-1-yl)ethanone chloride.

Molecular Properties

Compound Name1-(3-methylimidazol-3-ium-1-yl)ethanone chloride
PubChem CID13481241
Molecular FormulaC6H9ClN2O
Molecular Weight160.60 g/mol
Exact Mass160.04
IUPAC Name1-(3-methylimidazol-3-ium-1-yl)ethanone chloride
SMILESCC(=O)n1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C6H9N2O.ClH/c1-6(9)8-4-3-7(2)5-8;/h3-5H,1-2H3;1H/q+1;/p-1
InChIKeyFBTUXCXGICFNNF-UHFFFAOYSA-M
XLogP-3.02
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.60
LogP ≤ 5-3.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylimidazol-3-ium-1-yl)ethanone chloride?
The IUPAC name of 1-(3-methylimidazol-3-ium-1-yl)ethanone chloride (CID 13481241) is 1-(3-methylimidazol-3-ium-1-yl)ethanone chloride.
What is the SMILES notation for 1-(3-methylimidazol-3-ium-1-yl)ethanone chloride?
The canonical SMILES for 1-(3-methylimidazol-3-ium-1-yl)ethanone chloride is CC(=O)n1cc[n+](C)c1.[Cl-].
What is the InChIKey of 1-(3-methylimidazol-3-ium-1-yl)ethanone chloride?
The InChIKey is FBTUXCXGICFNNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9N2O.ClH/c1-6(9)8-4-3-7(2)5-8;/h3-5H,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(3-methylimidazol-3-ium-1-yl)ethanone chloride?
1-(3-methylimidazol-3-ium-1-yl)ethanone chloride has a molecular weight of 160.60 g/mol, XLogP of -3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylimidazol-3-ium-1-yl)ethanone chloride is sourced from PubChem (CID 13481241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).