4-isocyano-5-methyl-2H-imidazole

C5H5N3 — CID 58059456

IUPAC4-isocyano-5-methyl-2H-imidazole
SMILES[C-]#[N+]C1=NCN=C1C
InChIInChI=1S/C5H5N3/c1-4-5(6-2)8-3-7-4/h3H2,1H3
InChIKeyODNUOTRKLXOODV-UHFFFAOYSA-N
MW107.12 g/mol
LogP0.74
Rot. Bonds

About 4-isocyano-5-methyl-2H-imidazole

4-isocyano-5-methyl-2H-imidazole (PubChem CID 58059456) has the molecular formula C5H5N3 and a molecular weight of 107.12 g/mol. Its IUPAC name is 4-isocyano-5-methyl-2H-imidazole.

Molecular Properties

Compound Name4-isocyano-5-methyl-2H-imidazole
PubChem CID58059456
Molecular FormulaC5H5N3
Molecular Weight107.12 g/mol
Exact Mass107.05
IUPAC Name4-isocyano-5-methyl-2H-imidazole
SMILES[C-]#[N+]C1=NCN=C1C
InChIInChI=1S/C5H5N3/c1-4-5(6-2)8-3-7-4/h3H2,1H3
InChIKeyODNUOTRKLXOODV-UHFFFAOYSA-N
XLogP0.74
TPSA29.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.12
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-isocyano-5-methyl-2H-imidazole?
The IUPAC name of 4-isocyano-5-methyl-2H-imidazole (CID 58059456) is 4-isocyano-5-methyl-2H-imidazole.
What is the SMILES notation for 4-isocyano-5-methyl-2H-imidazole?
The canonical SMILES for 4-isocyano-5-methyl-2H-imidazole is [C-]#[N+]C1=NCN=C1C.
What is the InChIKey of 4-isocyano-5-methyl-2H-imidazole?
The InChIKey is ODNUOTRKLXOODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3/c1-4-5(6-2)8-3-7-4/h3H2,1H3.
What are the key properties of 4-isocyano-5-methyl-2H-imidazole?
4-isocyano-5-methyl-2H-imidazole has a molecular weight of 107.12 g/mol, XLogP of 0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-5-methyl-2H-imidazole is sourced from PubChem (CID 58059456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).