3-[1-(oxan-2-yl)ethyl]imidazole-4-carbaldehyde

C11H16N2O2 — CID 131110904

IUPAC3-[1-(oxan-2-yl)ethyl]imidazole-4-carbaldehyde
SMILESCC(C1CCCCO1)n1cncc1C=O
InChIInChI=1S/C11H16N2O2/c1-9(11-4-2-3-5-15-11)13-8-12-6-10(13)7-14/h6-9,11H,2-5H2,1H3
InChIKeySEDVBQJTAGWYOS-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.83
Rot. Bonds3

About 3-[1-(oxan-2-yl)ethyl]imidazole-4-carbaldehyde

3-[1-(oxan-2-yl)ethyl]imidazole-4-carbaldehyde (PubChem CID 131110904) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-[1-(oxan-2-yl)ethyl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[1-(oxan-2-yl)ethyl]imidazole-4-carbaldehyde
PubChem CID131110904
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name3-[1-(oxan-2-yl)ethyl]imidazole-4-carbaldehyde
SMILESCC(C1CCCCO1)n1cncc1C=O
InChIInChI=1S/C11H16N2O2/c1-9(11-4-2-3-5-15-11)13-8-12-6-10(13)7-14/h6-9,11H,2-5H2,1H3
InChIKeySEDVBQJTAGWYOS-UHFFFAOYSA-N
XLogP1.83
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
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 3-[1-(oxan-2-yl)ethyl]imidazole-4-carbaldehyde?
The IUPAC name of 3-[1-(oxan-2-yl)ethyl]imidazole-4-carbaldehyde (CID 131110904) is 3-[1-(oxan-2-yl)ethyl]imidazole-4-carbaldehyde.
What is the SMILES notation for 3-[1-(oxan-2-yl)ethyl]imidazole-4-carbaldehyde?
The canonical SMILES for 3-[1-(oxan-2-yl)ethyl]imidazole-4-carbaldehyde is CC(C1CCCCO1)n1cncc1C=O.
What is the InChIKey of 3-[1-(oxan-2-yl)ethyl]imidazole-4-carbaldehyde?
The InChIKey is SEDVBQJTAGWYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-9(11-4-2-3-5-15-11)13-8-12-6-10(13)7-14/h6-9,11H,2-5H2,1H3.
What are the key properties of 3-[1-(oxan-2-yl)ethyl]imidazole-4-carbaldehyde?
3-[1-(oxan-2-yl)ethyl]imidazole-4-carbaldehyde has a molecular weight of 208.26 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(oxan-2-yl)ethyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 131110904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).