2-(2-isocyanoethyl)-5-methyl-1H-imidazole

C7H9N3 — CID 83478882

IUPAC2-(2-isocyanoethyl)-5-methyl-1H-imidazole
SMILES[C-]#[N+]CCc1ncc(C)[nH]1
InChIInChI=1S/C7H9N3/c1-6-5-9-7(10-6)3-4-8-2/h5H,3-4H2,1H3,(H,9,10)
InChIKeyCHRQNCXVOBOUEH-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.18
Rot. Bonds2

About 2-(2-isocyanoethyl)-5-methyl-1H-imidazole

2-(2-isocyanoethyl)-5-methyl-1H-imidazole (PubChem CID 83478882) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is 2-(2-isocyanoethyl)-5-methyl-1H-imidazole.

Molecular Properties

Compound Name2-(2-isocyanoethyl)-5-methyl-1H-imidazole
PubChem CID83478882
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name2-(2-isocyanoethyl)-5-methyl-1H-imidazole
SMILES[C-]#[N+]CCc1ncc(C)[nH]1
InChIInChI=1S/C7H9N3/c1-6-5-9-7(10-6)3-4-8-2/h5H,3-4H2,1H3,(H,9,10)
InChIKeyCHRQNCXVOBOUEH-UHFFFAOYSA-N
XLogP1.18
TPSA33.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-(2-isocyanoethyl)-5-methyl-1H-imidazole?
The IUPAC name of 2-(2-isocyanoethyl)-5-methyl-1H-imidazole (CID 83478882) is 2-(2-isocyanoethyl)-5-methyl-1H-imidazole.
What is the SMILES notation for 2-(2-isocyanoethyl)-5-methyl-1H-imidazole?
The canonical SMILES for 2-(2-isocyanoethyl)-5-methyl-1H-imidazole is [C-]#[N+]CCc1ncc(C)[nH]1.
What is the InChIKey of 2-(2-isocyanoethyl)-5-methyl-1H-imidazole?
The InChIKey is CHRQNCXVOBOUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3/c1-6-5-9-7(10-6)3-4-8-2/h5H,3-4H2,1H3,(H,9,10).
What are the key properties of 2-(2-isocyanoethyl)-5-methyl-1H-imidazole?
2-(2-isocyanoethyl)-5-methyl-1H-imidazole has a molecular weight of 135.17 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanoethyl)-5-methyl-1H-imidazole is sourced from PubChem (CID 83478882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).