2-amino-1-methyl-4H-imidazol-3-ium-5-one

C4H8N3O+ — CID 137309252

IUPAC2-amino-1-methyl-4H-imidazol-3-ium-5-one
SMILESCN1C(=O)C[NH+]=C1N
InChIInChI=1S/C4H7N3O/c1-7-3(8)2-6-4(7)5/h2H2,1H3,(H2,5,6)/p+1
InChIKeyYGOBAQVJSUDQFU-UHFFFAOYSA-O
MW114.13 g/mol
LogP-3.15
Rot. Bonds

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

2-amino-1-methyl-4H-imidazol-3-ium-5-one (PubChem CID 137309252) has the molecular formula C4H8N3O+ and a molecular weight of 114.13 g/mol. Its IUPAC name is 2-amino-1-methyl-4H-imidazol-3-ium-5-one.

Molecular Properties

Compound Name2-amino-1-methyl-4H-imidazol-3-ium-5-one
PubChem CID137309252
Molecular FormulaC4H8N3O+
Molecular Weight114.13 g/mol
Exact Mass114.07
IUPAC Name2-amino-1-methyl-4H-imidazol-3-ium-5-one
SMILESCN1C(=O)C[NH+]=C1N
InChIInChI=1S/C4H7N3O/c1-7-3(8)2-6-4(7)5/h2H2,1H3,(H2,5,6)/p+1
InChIKeyYGOBAQVJSUDQFU-UHFFFAOYSA-O
XLogP-3.15
TPSA60.30 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 ≤ 5-3.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-methyl-4H-imidazol-3-ium-5-one?
The IUPAC name of 2-amino-1-methyl-4H-imidazol-3-ium-5-one (CID 137309252) is 2-amino-1-methyl-4H-imidazol-3-ium-5-one.
What is the SMILES notation for 2-amino-1-methyl-4H-imidazol-3-ium-5-one?
The canonical SMILES for 2-amino-1-methyl-4H-imidazol-3-ium-5-one is CN1C(=O)C[NH+]=C1N.
What is the InChIKey of 2-amino-1-methyl-4H-imidazol-3-ium-5-one?
The InChIKey is YGOBAQVJSUDQFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H7N3O/c1-7-3(8)2-6-4(7)5/h2H2,1H3,(H2,5,6)/p+1.
What are the key properties of 2-amino-1-methyl-4H-imidazol-3-ium-5-one?
2-amino-1-methyl-4H-imidazol-3-ium-5-one has a molecular weight of 114.13 g/mol, XLogP of -3.15, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-methyl-4H-imidazol-3-ium-5-one is sourced from PubChem (CID 137309252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).