(2-ethyl-5-methyl-1H-imidazol-4-yl) cyanate

C7H9N3O — CID 69462655

IUPAC(2-ethyl-5-methyl-1H-imidazol-4-yl) cyanate
SMILESCCc1nc(OC#N)c(C)[nH]1
InChIInChI=1S/C7H9N3O/c1-3-6-9-5(2)7(10-6)11-4-8/h3H2,1-2H3,(H,9,10)
InChIKeyPUMDKDCKAPMMEU-UHFFFAOYSA-N
MW151.17 g/mol
LogP1.14
Rot. Bonds2

About (2-ethyl-5-methyl-1H-imidazol-4-yl) cyanate

(2-ethyl-5-methyl-1H-imidazol-4-yl) cyanate (PubChem CID 69462655) has the molecular formula C7H9N3O and a molecular weight of 151.17 g/mol. Its IUPAC name is (2-ethyl-5-methyl-1H-imidazol-4-yl) cyanate.

Molecular Properties

Compound Name(2-ethyl-5-methyl-1H-imidazol-4-yl) cyanate
PubChem CID69462655
Molecular FormulaC7H9N3O
Molecular Weight151.17 g/mol
Exact Mass151.07
IUPAC Name(2-ethyl-5-methyl-1H-imidazol-4-yl) cyanate
SMILESCCc1nc(OC#N)c(C)[nH]1
InChIInChI=1S/C7H9N3O/c1-3-6-9-5(2)7(10-6)11-4-8/h3H2,1-2H3,(H,9,10)
InChIKeyPUMDKDCKAPMMEU-UHFFFAOYSA-N
XLogP1.14
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-methyl-1H-imidazol-4-yl) cyanate?
The IUPAC name of (2-ethyl-5-methyl-1H-imidazol-4-yl) cyanate (CID 69462655) is (2-ethyl-5-methyl-1H-imidazol-4-yl) cyanate.
What is the SMILES notation for (2-ethyl-5-methyl-1H-imidazol-4-yl) cyanate?
The canonical SMILES for (2-ethyl-5-methyl-1H-imidazol-4-yl) cyanate is CCc1nc(OC#N)c(C)[nH]1.
What is the InChIKey of (2-ethyl-5-methyl-1H-imidazol-4-yl) cyanate?
The InChIKey is PUMDKDCKAPMMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O/c1-3-6-9-5(2)7(10-6)11-4-8/h3H2,1-2H3,(H,9,10).
What are the key properties of (2-ethyl-5-methyl-1H-imidazol-4-yl) cyanate?
(2-ethyl-5-methyl-1H-imidazol-4-yl) cyanate has a molecular weight of 151.17 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-methyl-1H-imidazol-4-yl) cyanate is sourced from PubChem (CID 69462655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).