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

C4H8N3O+ — CID 6971049

IUPAC2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one
SMILESC[N+]1=C(N)NC(=O)C1
InChIInChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)/p+1
InChIKeyDDRJAANPRJIHGJ-UHFFFAOYSA-O
MW114.13 g/mol
LogP-1.93
Rot. Bonds

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

2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one (PubChem CID 6971049) has the molecular formula C4H8N3O+ and a molecular weight of 114.13 g/mol. Its IUPAC name is 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one.

Molecular Properties

Compound Name2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one
PubChem CID6971049
Molecular FormulaC4H8N3O+
Molecular Weight114.13 g/mol
Exact Mass114.07
IUPAC Name2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one
SMILESC[N+]1=C(N)NC(=O)C1
InChIInChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)/p+1
InChIKeyDDRJAANPRJIHGJ-UHFFFAOYSA-O
XLogP-1.93
TPSA58.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.13
LogP ≤ 5-1.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one?
The IUPAC name of 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one (CID 6971049) is 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one.
What is the SMILES notation for 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one?
The canonical SMILES for 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one is C[N+]1=C(N)NC(=O)C1.
What is the InChIKey of 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one?
The InChIKey is DDRJAANPRJIHGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)/p+1.
What are the key properties of 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one?
2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one has a molecular weight of 114.13 g/mol, XLogP of -1.93, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one is sourced from PubChem (CID 6971049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).