4-amino-3-ethyl-5-isocyano-1H-imidazol-2-one

C6H8N4O — CID 58942859

IUPAC4-amino-3-ethyl-5-isocyano-1H-imidazol-2-one
SMILES[C-]#[N+]c1[nH]c(=O)n(CC)c1N
InChIInChI=1S/C6H8N4O/c1-3-10-4(7)5(8-2)9-6(10)11/h3,7H2,1H3,(H,9,11)
InChIKeyXXILGBRHYHCQCA-UHFFFAOYSA-N
MW152.16 g/mol
LogP0.33
Rot. Bonds1

About 4-amino-3-ethyl-5-isocyano-1H-imidazol-2-one

4-amino-3-ethyl-5-isocyano-1H-imidazol-2-one (PubChem CID 58942859) has the molecular formula C6H8N4O and a molecular weight of 152.16 g/mol. Its IUPAC name is 4-amino-3-ethyl-5-isocyano-1H-imidazol-2-one.

Molecular Properties

Compound Name4-amino-3-ethyl-5-isocyano-1H-imidazol-2-one
PubChem CID58942859
Molecular FormulaC6H8N4O
Molecular Weight152.16 g/mol
Exact Mass152.07
IUPAC Name4-amino-3-ethyl-5-isocyano-1H-imidazol-2-one
SMILES[C-]#[N+]c1[nH]c(=O)n(CC)c1N
InChIInChI=1S/C6H8N4O/c1-3-10-4(7)5(8-2)9-6(10)11/h3,7H2,1H3,(H,9,11)
InChIKeyXXILGBRHYHCQCA-UHFFFAOYSA-N
XLogP0.33
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.16
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-ethyl-5-isocyano-1H-imidazol-2-one?
The IUPAC name of 4-amino-3-ethyl-5-isocyano-1H-imidazol-2-one (CID 58942859) is 4-amino-3-ethyl-5-isocyano-1H-imidazol-2-one.
What is the SMILES notation for 4-amino-3-ethyl-5-isocyano-1H-imidazol-2-one?
The canonical SMILES for 4-amino-3-ethyl-5-isocyano-1H-imidazol-2-one is [C-]#[N+]c1[nH]c(=O)n(CC)c1N.
What is the InChIKey of 4-amino-3-ethyl-5-isocyano-1H-imidazol-2-one?
The InChIKey is XXILGBRHYHCQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O/c1-3-10-4(7)5(8-2)9-6(10)11/h3,7H2,1H3,(H,9,11).
What are the key properties of 4-amino-3-ethyl-5-isocyano-1H-imidazol-2-one?
4-amino-3-ethyl-5-isocyano-1H-imidazol-2-one has a molecular weight of 152.16 g/mol, XLogP of 0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-ethyl-5-isocyano-1H-imidazol-2-one is sourced from PubChem (CID 58942859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).