[2-(1H-imidazol-5-yl)-1-pyridin-3-ylethyl] formate

C11H11N3O2 — CID 174680806

IUPAC[2-(1H-imidazol-5-yl)-1-pyridin-3-ylethyl] formate
SMILESO=COC(Cc1cnc[nH]1)c1cccnc1
InChIInChI=1S/C11H11N3O2/c15-8-16-11(4-10-6-13-7-14-10)9-2-1-3-12-5-9/h1-3,5-8,11H,4H2,(H,13,14)
InChIKeyDEBZVJVIOPNPNU-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.26
Rot. Bonds5

About [2-(1H-imidazol-5-yl)-1-pyridin-3-ylethyl] formate

[2-(1H-imidazol-5-yl)-1-pyridin-3-ylethyl] formate (PubChem CID 174680806) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is [2-(1H-imidazol-5-yl)-1-pyridin-3-ylethyl] formate.

Molecular Properties

Compound Name[2-(1H-imidazol-5-yl)-1-pyridin-3-ylethyl] formate
PubChem CID174680806
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name[2-(1H-imidazol-5-yl)-1-pyridin-3-ylethyl] formate
SMILESO=COC(Cc1cnc[nH]1)c1cccnc1
InChIInChI=1S/C11H11N3O2/c15-8-16-11(4-10-6-13-7-14-10)9-2-1-3-12-5-9/h1-3,5-8,11H,4H2,(H,13,14)
InChIKeyDEBZVJVIOPNPNU-UHFFFAOYSA-N
XLogP1.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-imidazol-5-yl)-1-pyridin-3-ylethyl] formate?
The IUPAC name of [2-(1H-imidazol-5-yl)-1-pyridin-3-ylethyl] formate (CID 174680806) is [2-(1H-imidazol-5-yl)-1-pyridin-3-ylethyl] formate.
What is the SMILES notation for [2-(1H-imidazol-5-yl)-1-pyridin-3-ylethyl] formate?
The canonical SMILES for [2-(1H-imidazol-5-yl)-1-pyridin-3-ylethyl] formate is O=COC(Cc1cnc[nH]1)c1cccnc1.
What is the InChIKey of [2-(1H-imidazol-5-yl)-1-pyridin-3-ylethyl] formate?
The InChIKey is DEBZVJVIOPNPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c15-8-16-11(4-10-6-13-7-14-10)9-2-1-3-12-5-9/h1-3,5-8,11H,4H2,(H,13,14).
What are the key properties of [2-(1H-imidazol-5-yl)-1-pyridin-3-ylethyl] formate?
[2-(1H-imidazol-5-yl)-1-pyridin-3-ylethyl] formate has a molecular weight of 217.23 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-imidazol-5-yl)-1-pyridin-3-ylethyl] formate is sourced from PubChem (CID 174680806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).