2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;(E)-3-phenylprop-2-enoate

C13H15N3O3 — CID 139081179

IUPAC2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;(E)-3-phenylprop-2-enoate
SMILESC[N+]1=C(N)NC(=O)C1.O=C([O-])/C=C/c1ccccc1
InChIInChI=1S/C9H8O2.C4H7N3O/c10-9(11)7-6-8-4-2-1-3-5-8;1-7-2-3(8)6-4(7)5/h1-7H,(H,10,11);2H2,1H3,(H2,5,6,8)/b7-6+;
InChIKeyUAMBXOPETWTJOK-UHDJGPCESA-N
MW261.28 g/mol
LogP-1.48
Rot. Bonds2

About 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;(E)-3-phenylprop-2-enoate

2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;(E)-3-phenylprop-2-enoate (PubChem CID 139081179) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;(E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;(E)-3-phenylprop-2-enoate
PubChem CID139081179
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;(E)-3-phenylprop-2-enoate
SMILESC[N+]1=C(N)NC(=O)C1.O=C([O-])/C=C/c1ccccc1
InChIInChI=1S/C9H8O2.C4H7N3O/c10-9(11)7-6-8-4-2-1-3-5-8;1-7-2-3(8)6-4(7)5/h1-7H,(H,10,11);2H2,1H3,(H2,5,6,8)/b7-6+;
InChIKeyUAMBXOPETWTJOK-UHDJGPCESA-N
XLogP-1.48
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-1.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-Benzylidene-2-imino-1-methyl-4-imidazolidinone
CID 5890202
N-(5-benzylidene-1-methyl-4-oxo-2-imidazolidinylidene)acetamide
CID 7658730
Imidazolinium cinnamate
CID 132277197
(4Z)-4-benzylidene-2-(dimethylamino)-1H-imidazol-5-one
CID 137294196
Creatininium benzoate
CID 139071695
2-Amino-5-benzylidene-1-methylimidazol-4-one
CID 14448770
2-(methyl{5-oxo-4-[(E,2E)-3-phenyl-2-propenylidene]-4,5-dihydro-1H-imidazol-2-yl}amino)acetic acid
CID 135478082
acetamide, N-[1-methyl-4-oxo-5-(phenylmethylene)-2-imidazolidinylidene]-
CID 5403899
N-(5-benzylidene-1-methyl-4-oxoimidazol-2-yl)acetamide
CID 768411
N-(N'-ethylcarbamimidoyl)-3-phenylprop-2-enamide
CID 174544031
4,5-dihydro-1H-imidazole;3-phenylprop-2-enoic acid
CID 174993136
CID 248836
CID 248836

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;(E)-3-phenylprop-2-enoate?
The IUPAC name of 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;(E)-3-phenylprop-2-enoate (CID 139081179) is 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;(E)-3-phenylprop-2-enoate.
What is the SMILES notation for 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;(E)-3-phenylprop-2-enoate?
The canonical SMILES for 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;(E)-3-phenylprop-2-enoate is C[N+]1=C(N)NC(=O)C1.O=C([O-])/C=C/c1ccccc1.
What is the InChIKey of 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;(E)-3-phenylprop-2-enoate?
The InChIKey is UAMBXOPETWTJOK-UHDJGPCESA-N. The full InChI is InChI=1S/C9H8O2.C4H7N3O/c10-9(11)7-6-8-4-2-1-3-5-8;1-7-2-3(8)6-4(7)5/h1-7H,(H,10,11);2H2,1H3,(H2,5,6,8)/b7-6+;.
What are the key properties of 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;(E)-3-phenylprop-2-enoate?
2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;(E)-3-phenylprop-2-enoate has a molecular weight of 261.28 g/mol, XLogP of -1.48, 2 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;(E)-3-phenylprop-2-enoate is sourced from PubChem (CID 139081179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).