2-(2-amino-3-methylimidazol-3-ium-1-yl)-1-phenylethanone chloride

C12H14ClN3O — CID 87585051

IUPAC2-(2-amino-3-methylimidazol-3-ium-1-yl)-1-phenylethanone chloride
SMILESC[n+]1ccn(CC(=O)c2ccccc2)c1N.[Cl-]
InChIInChI=1S/C12H13N3O.ClH/c1-14-7-8-15(12(14)13)9-11(16)10-5-3-2-4-6-10;/h2-8,13H,9H2,1H3;1H
InChIKeyURFPEAJCMYFRMA-UHFFFAOYSA-N
MW251.72 g/mol
LogP-2.22
Rot. Bonds3

About 2-(2-amino-3-methylimidazol-3-ium-1-yl)-1-phenylethanone chloride

2-(2-amino-3-methylimidazol-3-ium-1-yl)-1-phenylethanone chloride (PubChem CID 87585051) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 2-(2-amino-3-methylimidazol-3-ium-1-yl)-1-phenylethanone chloride.

Molecular Properties

Compound Name2-(2-amino-3-methylimidazol-3-ium-1-yl)-1-phenylethanone chloride
PubChem CID87585051
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name2-(2-amino-3-methylimidazol-3-ium-1-yl)-1-phenylethanone chloride
SMILESC[n+]1ccn(CC(=O)c2ccccc2)c1N.[Cl-]
InChIInChI=1S/C12H13N3O.ClH/c1-14-7-8-15(12(14)13)9-11(16)10-5-3-2-4-6-10;/h2-8,13H,9H2,1H3;1H
InChIKeyURFPEAJCMYFRMA-UHFFFAOYSA-N
XLogP-2.22
TPSA51.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 5-2.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-2-(3,4,5-trimethylimidazol-3-ium-1-yl)ethanone chloride
CID 87585016
2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 26723132
2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride
CID 87584554
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 44656284
1-phenacylpyrrole-2-carboxylic acid
CID 58406327
2-(2-benzoylimidazol-1-yl)-1-(4-methylphenyl)ethanone
CID 11266682
3-methyl-1-phenacylbenzo[f]benzimidazol-3-ium-4,9-dione
CID 164624569
1-[4-(aminomethyl)phenyl]-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide
CID 174261434
1-phenyl-2-(2-phenylimidazol-1-yl)ethanone
CID 61069382
2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 10385378
2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-morpholin-4-ylphenyl)ethanone
CID 87584773
1-phenyl-2-(2-sulfanylidenepyrazin-1-yl)ethanone
CID 139735976

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-methylimidazol-3-ium-1-yl)-1-phenylethanone chloride?
The IUPAC name of 2-(2-amino-3-methylimidazol-3-ium-1-yl)-1-phenylethanone chloride (CID 87585051) is 2-(2-amino-3-methylimidazol-3-ium-1-yl)-1-phenylethanone chloride.
What is the SMILES notation for 2-(2-amino-3-methylimidazol-3-ium-1-yl)-1-phenylethanone chloride?
The canonical SMILES for 2-(2-amino-3-methylimidazol-3-ium-1-yl)-1-phenylethanone chloride is C[n+]1ccn(CC(=O)c2ccccc2)c1N.[Cl-].
What is the InChIKey of 2-(2-amino-3-methylimidazol-3-ium-1-yl)-1-phenylethanone chloride?
The InChIKey is URFPEAJCMYFRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O.ClH/c1-14-7-8-15(12(14)13)9-11(16)10-5-3-2-4-6-10;/h2-8,13H,9H2,1H3;1H.
What are the key properties of 2-(2-amino-3-methylimidazol-3-ium-1-yl)-1-phenylethanone chloride?
2-(2-amino-3-methylimidazol-3-ium-1-yl)-1-phenylethanone chloride has a molecular weight of 251.72 g/mol, XLogP of -2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-methylimidazol-3-ium-1-yl)-1-phenylethanone chloride is sourced from PubChem (CID 87585051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).