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

C4H8ClN3O — CID 139084097

IUPAC2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one chloride
SMILESC[N+]1=C(N)NC(=O)C1.[Cl-]
InChIInChI=1S/C4H7N3O.ClH/c1-7-2-3(8)6-4(7)5;/h2H2,1H3,(H2,5,6,8);1H
InChIKeyPJYONPGZTHDDJM-UHFFFAOYSA-N
MW149.58 g/mol
LogP-4.92
Rot. Bonds

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

2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one chloride (PubChem CID 139084097) has the molecular formula C4H8ClN3O and a molecular weight of 149.58 g/mol. Its IUPAC name is 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one chloride.

Molecular Properties

Compound Name2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one chloride
PubChem CID139084097
Molecular FormulaC4H8ClN3O
Molecular Weight149.58 g/mol
Exact Mass149.04
IUPAC Name2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one chloride
SMILESC[N+]1=C(N)NC(=O)C1.[Cl-]
InChIInChI=1S/C4H7N3O.ClH/c1-7-2-3(8)6-4(7)5;/h2H2,1H3,(H2,5,6,8);1H
InChIKeyPJYONPGZTHDDJM-UHFFFAOYSA-N
XLogP-4.92
TPSA58.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.58
LogP ≤ 5-4.92
H-Bond Donors ≤ 52
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-3-methyl-1,4-dihydroimidazol-3-ium-5-one chloride?
The IUPAC name of 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one chloride (CID 139084097) is 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one chloride.
What is the SMILES notation for 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one chloride?
The canonical SMILES for 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one chloride is C[N+]1=C(N)NC(=O)C1.[Cl-].
What is the InChIKey of 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one chloride?
The InChIKey is PJYONPGZTHDDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O.ClH/c1-7-2-3(8)6-4(7)5;/h2H2,1H3,(H2,5,6,8);1H.
What are the key properties of 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one chloride?
2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one chloride has a molecular weight of 149.58 g/mol, XLogP of -4.92, 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 chloride is sourced from PubChem (CID 139084097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).