2-methoxy-1-(3-methylimidazol-3-ium-1-yl)propan-1-one

C8H13N2O2+ — CID 75183993

IUPAC2-methoxy-1-(3-methylimidazol-3-ium-1-yl)propan-1-one
SMILESCOC(C)C(=O)n1cc[n+](C)c1
InChIInChI=1S/C8H13N2O2/c1-7(12-3)8(11)10-5-4-9(2)6-10/h4-7H,1-3H3/q+1
InChIKeyDDZMJJSNKWGLDB-UHFFFAOYSA-N
MW169.20 g/mol
LogP-0.01
Rot. Bonds2

About 2-methoxy-1-(3-methylimidazol-3-ium-1-yl)propan-1-one

2-methoxy-1-(3-methylimidazol-3-ium-1-yl)propan-1-one (PubChem CID 75183993) has the molecular formula C8H13N2O2+ and a molecular weight of 169.20 g/mol. Its IUPAC name is 2-methoxy-1-(3-methylimidazol-3-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name2-methoxy-1-(3-methylimidazol-3-ium-1-yl)propan-1-one
PubChem CID75183993
Molecular FormulaC8H13N2O2+
Molecular Weight169.20 g/mol
Exact Mass169.10
IUPAC Name2-methoxy-1-(3-methylimidazol-3-ium-1-yl)propan-1-one
SMILESCOC(C)C(=O)n1cc[n+](C)c1
InChIInChI=1S/C8H13N2O2/c1-7(12-3)8(11)10-5-4-9(2)6-10/h4-7H,1-3H3/q+1
InChIKeyDDZMJJSNKWGLDB-UHFFFAOYSA-N
XLogP-0.01
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-methoxy-2-oxoethyl)-(3-methylimidazol-3-ium-1-carbonyl)amino]acetate
CID 62955558
N,N,3-trimethylimidazol-3-ium-1-carboxamide
CID 2044262
N,3-dimethyl-N-pentan-3-ylimidazol-3-ium-1-carboxamide
CID 43571462
N-butan-2-yl-N-ethyl-3-methylimidazol-3-ium-1-carboxamide
CID 43274818
1-(3-methylimidazol-3-ium-1-yl)ethyl hydrogen carbonate
CID 139327133
1-(1-methoxyethoxy)ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
CID 87367611
(4-methoxypiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide
CID 43373153
N-(cyclopropylmethyl)-3-methyl-N-propan-2-ylimidazol-3-ium-1-carboxamide iodide
CID 55000382
N-[(4-methoxyphenyl)methyl]-N,3-dimethylimidazol-3-ium-1-carboxamide iodide
CID 61417653
2-ethylsulfanyl-1-(3-methylimidazol-3-ium-1-yl)ethanone bromide
CID 175589463
1,3-dimethylimidazol-1-ium;2-methoxy-2-oxoacetate
CID 86715077
1-(3-methylimidazol-3-ium-1-yl)butyl acetate
CID 175074173

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-(3-methylimidazol-3-ium-1-yl)propan-1-one?
The IUPAC name of 2-methoxy-1-(3-methylimidazol-3-ium-1-yl)propan-1-one (CID 75183993) is 2-methoxy-1-(3-methylimidazol-3-ium-1-yl)propan-1-one.
What is the SMILES notation for 2-methoxy-1-(3-methylimidazol-3-ium-1-yl)propan-1-one?
The canonical SMILES for 2-methoxy-1-(3-methylimidazol-3-ium-1-yl)propan-1-one is COC(C)C(=O)n1cc[n+](C)c1.
What is the InChIKey of 2-methoxy-1-(3-methylimidazol-3-ium-1-yl)propan-1-one?
The InChIKey is DDZMJJSNKWGLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N2O2/c1-7(12-3)8(11)10-5-4-9(2)6-10/h4-7H,1-3H3/q+1.
What are the key properties of 2-methoxy-1-(3-methylimidazol-3-ium-1-yl)propan-1-one?
2-methoxy-1-(3-methylimidazol-3-ium-1-yl)propan-1-one has a molecular weight of 169.20 g/mol, XLogP of -0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-(3-methylimidazol-3-ium-1-yl)propan-1-one is sourced from PubChem (CID 75183993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).