2-(4-ethoxyoxan-4-yl)-1H-imidazole-5-carbaldehyde

C11H16N2O3 — CID 116782023

IUPAC2-(4-ethoxyoxan-4-yl)-1H-imidazole-5-carbaldehyde
SMILESCCOC1(c2ncc(C=O)[nH]2)CCOCC1
InChIInChI=1S/C11H16N2O3/c1-2-16-11(3-5-15-6-4-11)10-12-7-9(8-14)13-10/h7-8H,2-6H2,1H3,(H,12,13)
InChIKeyPVQCZDKNYWNDMJ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.26
Rot. Bonds4

About 2-(4-ethoxyoxan-4-yl)-1H-imidazole-5-carbaldehyde

2-(4-ethoxyoxan-4-yl)-1H-imidazole-5-carbaldehyde (PubChem CID 116782023) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(4-ethoxyoxan-4-yl)-1H-imidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(4-ethoxyoxan-4-yl)-1H-imidazole-5-carbaldehyde
PubChem CID116782023
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name2-(4-ethoxyoxan-4-yl)-1H-imidazole-5-carbaldehyde
SMILESCCOC1(c2ncc(C=O)[nH]2)CCOCC1
InChIInChI=1S/C11H16N2O3/c1-2-16-11(3-5-15-6-4-11)10-12-7-9(8-14)13-10/h7-8H,2-6H2,1H3,(H,12,13)
InChIKeyPVQCZDKNYWNDMJ-UHFFFAOYSA-N
XLogP1.26
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
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-(4-ethoxyoxan-4-yl)-1H-imidazole-5-carbaldehyde?
The IUPAC name of 2-(4-ethoxyoxan-4-yl)-1H-imidazole-5-carbaldehyde (CID 116782023) is 2-(4-ethoxyoxan-4-yl)-1H-imidazole-5-carbaldehyde.
What is the SMILES notation for 2-(4-ethoxyoxan-4-yl)-1H-imidazole-5-carbaldehyde?
The canonical SMILES for 2-(4-ethoxyoxan-4-yl)-1H-imidazole-5-carbaldehyde is CCOC1(c2ncc(C=O)[nH]2)CCOCC1.
What is the InChIKey of 2-(4-ethoxyoxan-4-yl)-1H-imidazole-5-carbaldehyde?
The InChIKey is PVQCZDKNYWNDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-2-16-11(3-5-15-6-4-11)10-12-7-9(8-14)13-10/h7-8H,2-6H2,1H3,(H,12,13).
What are the key properties of 2-(4-ethoxyoxan-4-yl)-1H-imidazole-5-carbaldehyde?
2-(4-ethoxyoxan-4-yl)-1H-imidazole-5-carbaldehyde has a molecular weight of 224.26 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyoxan-4-yl)-1H-imidazole-5-carbaldehyde is sourced from PubChem (CID 116782023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).