2-amino-3-methyl-4H-imidazol-5-one;2,4,6-trinitrophenol

C10H10N6O8 — CID 23504308

IUPAC2-amino-3-methyl-4H-imidazol-5-one;2,4,6-trinitrophenol
SMILESCN1CC(=O)N=C1N.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O7.C4H7N3O/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-7-2-3(8)6-4(7)5/h1-2,10H;2H2,1H3,(H2,5,6,8)
InChIKeyYLCJRUYQUMQOCI-UHFFFAOYSA-N
MW342.22 g/mol
LogP-0.11
Rot. Bonds3

About 2-amino-3-methyl-4H-imidazol-5-one;2,4,6-trinitrophenol

2-amino-3-methyl-4H-imidazol-5-one;2,4,6-trinitrophenol (PubChem CID 23504308) has the molecular formula C10H10N6O8 and a molecular weight of 342.22 g/mol. Its IUPAC name is 2-amino-3-methyl-4H-imidazol-5-one;2,4,6-trinitrophenol.

Molecular Properties

Compound Name2-amino-3-methyl-4H-imidazol-5-one;2,4,6-trinitrophenol
PubChem CID23504308
Molecular FormulaC10H10N6O8
Molecular Weight342.22 g/mol
Exact Mass342.06
IUPAC Name2-amino-3-methyl-4H-imidazol-5-one;2,4,6-trinitrophenol
SMILESCN1CC(=O)N=C1N.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O7.C4H7N3O/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-7-2-3(8)6-4(7)5/h1-2,10H;2H2,1H3,(H2,5,6,8)
InChIKeyYLCJRUYQUMQOCI-UHFFFAOYSA-N
XLogP-0.11
TPSA208.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-4H-imidazol-5-one;2,4,6-trinitrophenol?
The IUPAC name of 2-amino-3-methyl-4H-imidazol-5-one;2,4,6-trinitrophenol (CID 23504308) is 2-amino-3-methyl-4H-imidazol-5-one;2,4,6-trinitrophenol.
What is the SMILES notation for 2-amino-3-methyl-4H-imidazol-5-one;2,4,6-trinitrophenol?
The canonical SMILES for 2-amino-3-methyl-4H-imidazol-5-one;2,4,6-trinitrophenol is CN1CC(=O)N=C1N.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-3-methyl-4H-imidazol-5-one;2,4,6-trinitrophenol?
The InChIKey is YLCJRUYQUMQOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O7.C4H7N3O/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-7-2-3(8)6-4(7)5/h1-2,10H;2H2,1H3,(H2,5,6,8).
What are the key properties of 2-amino-3-methyl-4H-imidazol-5-one;2,4,6-trinitrophenol?
2-amino-3-methyl-4H-imidazol-5-one;2,4,6-trinitrophenol has a molecular weight of 342.22 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-4H-imidazol-5-one;2,4,6-trinitrophenol is sourced from PubChem (CID 23504308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).