2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one benzoate

C11H13N3O3 — CID 139071695

IUPAC2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one benzoate
SMILESC[N+]1=C(N)NC(=O)C1.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C4H7N3O/c8-7(9)6-4-2-1-3-5-6;1-7-2-3(8)6-4(7)5/h1-5H,(H,8,9);2H2,1H3,(H2,5,6,8)
InChIKeyGBTJJJUANWCFAS-UHFFFAOYSA-N
MW235.24 g/mol
LogP-1.88
Rot. Bonds1

About 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one benzoate

2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one benzoate (PubChem CID 139071695) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one benzoate.

Molecular Properties

Compound Name2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one benzoate
PubChem CID139071695
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one benzoate
SMILESC[N+]1=C(N)NC(=O)C1.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C4H7N3O/c8-7(9)6-4-2-1-3-5-6;1-7-2-3(8)6-4(7)5/h1-5H,(H,8,9);2H2,1H3,(H2,5,6,8)
InChIKeyGBTJJJUANWCFAS-UHFFFAOYSA-N
XLogP-1.88
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 5-1.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Imidazoline benzoate
CID 18961684
1,1,3,3-Tetramethylguanidinium benzoate
CID 129823798
Creatininium cinnamate
CID 139081179
(4,5-dihydro-1H-imidazol-2-ylamino) benzoate
CID 11593667
4,5-dihydro-1H-imidazol-2-yl benzoate
CID 19981110
1-methyl-1H-imidazol-1-ium benzoate
CID 22321407
4,5-dihydro-1H-imidazol-2-yl 4-methylbenzoate
CID 53750350
(1,4,5,6-Tetrahydropyrimidin-2-ylamino) benzoate
CID 57180945
1,2,3-Trimethyl-4,5-dihydroimidazol-1-ium benzoate
CID 67582702
1,2,3-Trimethylimidazolidin-1-ium benzoate
CID 67582703
1-Ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium benzoate
CID 67583925
1-Ethyl-2,3-dimethylimidazolidin-1-ium benzoate
CID 67583926

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one benzoate?
The IUPAC name of 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one benzoate (CID 139071695) is 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one benzoate.
What is the SMILES notation for 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one benzoate?
The canonical SMILES for 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one benzoate is C[N+]1=C(N)NC(=O)C1.O=C([O-])c1ccccc1.
What is the InChIKey of 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one benzoate?
The InChIKey is GBTJJJUANWCFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C4H7N3O/c8-7(9)6-4-2-1-3-5-6;1-7-2-3(8)6-4(7)5/h1-5H,(H,8,9);2H2,1H3,(H2,5,6,8).
What are the key properties of 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one benzoate?
2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one benzoate has a molecular weight of 235.24 g/mol, XLogP of -1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one benzoate is sourced from PubChem (CID 139071695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).