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

C3H6N3O+ — CID 57238026

IUPAC3-amino-1,2-dihydroimidazol-3-ium-5-one
SMILESN[N+]1=CC(=O)NC1
InChIInChI=1S/C3H5N3O/c4-6-1-3(7)5-2-6/h1H,2H2,(H2-,4,5,7)/p+1
InChIKeyBPDUNWJYTBVALI-UHFFFAOYSA-O
MW100.10 g/mol
LogP-1.97
Rot. Bonds

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

3-amino-1,2-dihydroimidazol-3-ium-5-one (PubChem CID 57238026) has the molecular formula C3H6N3O+ and a molecular weight of 100.10 g/mol. Its IUPAC name is 3-amino-1,2-dihydroimidazol-3-ium-5-one.

Molecular Properties

Compound Name3-amino-1,2-dihydroimidazol-3-ium-5-one
PubChem CID57238026
Molecular FormulaC3H6N3O+
Molecular Weight100.10 g/mol
Exact Mass100.05
IUPAC Name3-amino-1,2-dihydroimidazol-3-ium-5-one
SMILESN[N+]1=CC(=O)NC1
InChIInChI=1S/C3H5N3O/c4-6-1-3(7)5-2-6/h1H,2H2,(H2-,4,5,7)/p+1
InChIKeyBPDUNWJYTBVALI-UHFFFAOYSA-O
XLogP-1.97
TPSA58.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.10
LogP ≤ 5-1.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1,2-dihydroimidazol-3-ium-5-one?
The IUPAC name of 3-amino-1,2-dihydroimidazol-3-ium-5-one (CID 57238026) is 3-amino-1,2-dihydroimidazol-3-ium-5-one.
What is the SMILES notation for 3-amino-1,2-dihydroimidazol-3-ium-5-one?
The canonical SMILES for 3-amino-1,2-dihydroimidazol-3-ium-5-one is N[N+]1=CC(=O)NC1.
What is the InChIKey of 3-amino-1,2-dihydroimidazol-3-ium-5-one?
The InChIKey is BPDUNWJYTBVALI-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H5N3O/c4-6-1-3(7)5-2-6/h1H,2H2,(H2-,4,5,7)/p+1.
What are the key properties of 3-amino-1,2-dihydroimidazol-3-ium-5-one?
3-amino-1,2-dihydroimidazol-3-ium-5-one has a molecular weight of 100.10 g/mol, XLogP of -1.97, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,2-dihydroimidazol-3-ium-5-one is sourced from PubChem (CID 57238026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).