2-amino-1,3-dimethyl-4H-imidazol-3-ium-5-one

C5H10N3O+ — CID 134949984

IUPAC2-amino-1,3-dimethyl-4H-imidazol-3-ium-5-one
SMILESCN1C(=O)C[N+](C)=C1N
InChIInChI=1S/C5H9N3O/c1-7-3-4(9)8(2)5(7)6/h6H,3H2,1-2H3/p+1
InChIKeyNQLHETVWDMRIPV-UHFFFAOYSA-O
MW128.15 g/mol
LogP-1.58
Rot. Bonds

About 2-amino-1,3-dimethyl-4H-imidazol-3-ium-5-one

2-amino-1,3-dimethyl-4H-imidazol-3-ium-5-one (PubChem CID 134949984) has the molecular formula C5H10N3O+ and a molecular weight of 128.15 g/mol. Its IUPAC name is 2-amino-1,3-dimethyl-4H-imidazol-3-ium-5-one.

Molecular Properties

Compound Name2-amino-1,3-dimethyl-4H-imidazol-3-ium-5-one
PubChem CID134949984
Molecular FormulaC5H10N3O+
Molecular Weight128.15 g/mol
Exact Mass128.08
IUPAC Name2-amino-1,3-dimethyl-4H-imidazol-3-ium-5-one
SMILESCN1C(=O)C[N+](C)=C1N
InChIInChI=1S/C5H9N3O/c1-7-3-4(9)8(2)5(7)6/h6H,3H2,1-2H3/p+1
InChIKeyNQLHETVWDMRIPV-UHFFFAOYSA-O
XLogP-1.58
TPSA49.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.15
LogP ≤ 5-1.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1,3-dimethyl-4H-imidazol-3-ium-5-one?
The IUPAC name of 2-amino-1,3-dimethyl-4H-imidazol-3-ium-5-one (CID 134949984) is 2-amino-1,3-dimethyl-4H-imidazol-3-ium-5-one.
What is the SMILES notation for 2-amino-1,3-dimethyl-4H-imidazol-3-ium-5-one?
The canonical SMILES for 2-amino-1,3-dimethyl-4H-imidazol-3-ium-5-one is CN1C(=O)C[N+](C)=C1N.
What is the InChIKey of 2-amino-1,3-dimethyl-4H-imidazol-3-ium-5-one?
The InChIKey is NQLHETVWDMRIPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H9N3O/c1-7-3-4(9)8(2)5(7)6/h6H,3H2,1-2H3/p+1.
What are the key properties of 2-amino-1,3-dimethyl-4H-imidazol-3-ium-5-one?
2-amino-1,3-dimethyl-4H-imidazol-3-ium-5-one has a molecular weight of 128.15 g/mol, XLogP of -1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,3-dimethyl-4H-imidazol-3-ium-5-one is sourced from PubChem (CID 134949984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).