[(E)-but-2-enyl] imidazole-1-carboxylate

C8H10N2O2 — CID 23727755

IUPAC[(E)-but-2-enyl] imidazole-1-carboxylate
SMILESC/C=C/COC(=O)n1ccnc1
InChIInChI=1S/C8H10N2O2/c1-2-3-6-12-8(11)10-5-4-9-7-10/h2-5,7H,6H2,1H3/b3-2+
InChIKeyJGNHUWISNXLDCV-NSCUHMNNSA-N
MW166.18 g/mol
LogP1.44
Rot. Bonds2

About [(E)-but-2-enyl] imidazole-1-carboxylate

[(E)-but-2-enyl] imidazole-1-carboxylate (PubChem CID 23727755) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is [(E)-but-2-enyl] imidazole-1-carboxylate.

Molecular Properties

Compound Name[(E)-but-2-enyl] imidazole-1-carboxylate
PubChem CID23727755
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name[(E)-but-2-enyl] imidazole-1-carboxylate
SMILESC/C=C/COC(=O)n1ccnc1
InChIInChI=1S/C8H10N2O2/c1-2-3-6-12-8(11)10-5-4-9-7-10/h2-5,7H,6H2,1H3/b3-2+
InChIKeyJGNHUWISNXLDCV-NSCUHMNNSA-N
XLogP1.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] imidazole-1-carboxylate?
The IUPAC name of [(E)-but-2-enyl] imidazole-1-carboxylate (CID 23727755) is [(E)-but-2-enyl] imidazole-1-carboxylate.
What is the SMILES notation for [(E)-but-2-enyl] imidazole-1-carboxylate?
The canonical SMILES for [(E)-but-2-enyl] imidazole-1-carboxylate is C/C=C/COC(=O)n1ccnc1.
What is the InChIKey of [(E)-but-2-enyl] imidazole-1-carboxylate?
The InChIKey is JGNHUWISNXLDCV-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-2-3-6-12-8(11)10-5-4-9-7-10/h2-5,7H,6H2,1H3/b3-2+.
What are the key properties of [(E)-but-2-enyl] imidazole-1-carboxylate?
[(E)-but-2-enyl] imidazole-1-carboxylate has a molecular weight of 166.18 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] imidazole-1-carboxylate is sourced from PubChem (CID 23727755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).